1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C173H159F8NO27 — CID 158411906

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCC2
InChIInChI=1S/2C20H17F3O3.C20H20O3.2C19H17FO3.3C19H18O3.C18H17NO3/c21-20(22,23)16-5-1-3-13(12-16)17(24)7-8-18(25)14-6-9-19-15(11-14)4-2-10-26-19;21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19;1-14-4-6-15(7-5-14)18(21)9-10-19(22)16-8-11-20-17(13-16)3-2-12-23-20;20-16-5-1-3-13(12-16)17(21)7-8-18(22)14-6-9-19-15(11-14)4-2-10-23-19;20-16-6-2-1-5-15(16)18(22)9-8-17(21)13-7-10-19-14(12-13)4-3-11-23-19;3*20-17(14-5-2-1-3-6-14)10-11-18(21)16-9-8-15-7-4-12-22-19(15)13-16;20-16(8-9-17(21)15-5-1-2-10-19-15)14-7-6-13-4-3-11-22-18(13)12-14/h1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;4-8,11,13H,2-3,9-10,12H2,1H3;1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;3*1-3,5-6,8-9,13H,4,7,10-12H2;1-2,5-7,10,12H,3-4,8-9,11H2
InChIKeyGZKMBXBJTVENHK-UHFFFAOYSA-N
MW2836.14 g/mol
LogP36.74
Rot. Bonds45

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158411906) has the molecular formula C173H159F8NO27 and a molecular weight of 2836.14 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID158411906
Molecular FormulaC173H159F8NO27
Molecular Weight2836.14 g/mol
Exact Mass2834.10
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCC2
InChIInChI=1S/2C20H17F3O3.C20H20O3.2C19H17FO3.3C19H18O3.C18H17NO3/c21-20(22,23)16-5-1-3-13(12-16)17(24)7-8-18(25)14-6-9-19-15(11-14)4-2-10-26-19;21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19;1-14-4-6-15(7-5-14)18(21)9-10-19(22)16-8-11-20-17(13-16)3-2-12-23-20;20-16-5-1-3-13(12-16)17(21)7-8-18(22)14-6-9-19-15(11-14)4-2-10-23-19;20-16-6-2-1-5-15(16)18(22)9-8-17(21)13-7-10-19-14(12-13)4-3-11-23-19;3*20-17(14-5-2-1-3-6-14)10-11-18(21)16-9-8-15-7-4-12-22-19(15)13-16;20-16(8-9-17(21)15-5-1-2-10-19-15)14-7-6-13-4-3-11-22-18(13)12-14/h1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;4-8,11,13H,2-3,9-10,12H2,1H3;1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;3*1-3,5-6,8-9,13H,4,7,10-12H2;1-2,5-7,10,12H,3-4,8-9,11H2
InChIKeyGZKMBXBJTVENHK-UHFFFAOYSA-N
XLogP36.74
TPSA403.22 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002836.14
LogP ≤ 536.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158411906) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)CCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCC2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is GZKMBXBJTVENHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3O3.C20H20O3.2C19H17FO3.3C19H18O3.C18H17NO3/c21-20(22,23)16-5-1-3-13(12-16)17(24)7-8-18(25)14-6-9-19-15(11-14)4-2-10-26-19;21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19;1-14-4-6-15(7-5-14)18(21)9-10-19(22)16-8-11-20-17(13-16)3-2-12-23-20;20-16-5-1-3-13(12-16)17(21)7-8-18(22)14-6-9-19-15(11-14)4-2-10-23-19;20-16-6-2-1-5-15(16)18(22)9-8-17(21)13-7-10-19-14(12-13)4-3-11-23-19;3*20-17(14-5-2-1-3-6-14)10-11-18(21)16-9-8-15-7-4-12-22-19(15)13-16;20-16(8-9-17(21)15-5-1-2-10-19-15)14-7-6-13-4-3-11-22-18(13)12-14/h1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;4-8,11,13H,2-3,9-10,12H2,1H3;1,3,5-6,9,11-12H,2,4,7-8,10H2;1-2,5-7,10,12H,3-4,8-9,11H2;3*1-3,5-6,8-9,13H,4,7,10-12H2;1-2,5-7,10,12H,3-4,8-9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2836.14 g/mol, XLogP of 36.74, 45 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(3,4-dihydro-2H-chromen-7-yl)-4-phenylbutane-1,4-dione);1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158411906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).