methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate

C20H17Cl2F3O4 — CID 141447254

IUPACmethyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F3O4/c1-19(2)7-12(26)15-13(8-19)29-17(20(23,24)25)16(18(27)28-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14H,7-8H2,1-3H3
InChIKeyLJRBRMWKBYPGHP-UHFFFAOYSA-N
MW449.25 g/mol
LogP5.74
Rot. Bonds2

About methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate

methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 141447254) has the molecular formula C20H17Cl2F3O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID141447254
Molecular FormulaC20H17Cl2F3O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC Namemethyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F3O4/c1-19(2)7-12(26)15-13(8-19)29-17(20(23,24)25)16(18(27)28-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14H,7-8H2,1-3H3
InChIKeyLJRBRMWKBYPGHP-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (CID 141447254) is methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is LJRBRMWKBYPGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3O4/c1-19(2)7-12(26)15-13(8-19)29-17(20(23,24)25)16(18(27)28-3)14(15)9-4-5-10(21)11(22)6-9/h4-6,14H,7-8H2,1-3H3.
What are the key properties of methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 449.25 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 141447254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).