7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

C69H70Cl2O13 — CID 163860951

IUPAC7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
SMILESCC(=O)Cc1c(C)c2ccc(OCc3ccc(C(C)(C)C)cc3)c(C)c2oc1=O.CC(=O)Cc1c(C)c2ccc(OCc3ccc(Cl)c(Cl)c3)c(C)c2oc1=O.Cc1ccc(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1
InChIInChI=1S/C25H28O4.C23H24O5.C21H18Cl2O4/c1-15(26)13-21-16(2)20-11-12-22(17(3)23(20)29-24(21)27)28-14-18-7-9-19(10-8-18)25(4,5)6;1-13-5-6-14(2)17(11-13)12-27-20-9-7-18-15(3)19(8-10-21(24)25)23(26)28-22(18)16(20)4;1-11(24)8-16-12(2)15-5-7-19(13(3)20(15)27-21(16)25)26-10-14-4-6-17(22)18(23)9-14/h7-12H,13-14H2,1-6H3;5-7,9,11H,8,10,12H2,1-4H3,(H,24,25);4-7,9H,8,10H2,1-3H3
InChIKeyPCLUHNUEWXVDSN-UHFFFAOYSA-N
MW1178.21 g/mol
LogP15.47
Rot. Bonds16

About 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 163860951) has the molecular formula C69H70Cl2O13 and a molecular weight of 1178.21 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
PubChem CID163860951
Molecular FormulaC69H70Cl2O13
Molecular Weight1178.21 g/mol
Exact Mass1176.42
IUPAC Name7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
SMILESCC(=O)Cc1c(C)c2ccc(OCc3ccc(C(C)(C)C)cc3)c(C)c2oc1=O.CC(=O)Cc1c(C)c2ccc(OCc3ccc(Cl)c(Cl)c3)c(C)c2oc1=O.Cc1ccc(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1
InChIInChI=1S/C25H28O4.C23H24O5.C21H18Cl2O4/c1-15(26)13-21-16(2)20-11-12-22(17(3)23(20)29-24(21)27)28-14-18-7-9-19(10-8-18)25(4,5)6;1-13-5-6-14(2)17(11-13)12-27-20-9-7-18-15(3)19(8-10-21(24)25)23(26)28-22(18)16(20)4;1-11(24)8-16-12(2)15-5-7-19(13(3)20(15)27-21(16)25)26-10-14-4-6-17(22)18(23)9-14/h7-12H,13-14H2,1-6H3;5-7,9,11H,8,10,12H2,1-4H3,(H,24,25);4-7,9H,8,10H2,1-3H3
InChIKeyPCLUHNUEWXVDSN-UHFFFAOYSA-N
XLogP15.47
TPSA189.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.21
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid with MolForge

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Related Compounds

7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
7-[(3,4-dichlorophenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 2299030
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 163607907
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589

Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid (CID 163860951) is 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid is CC(=O)Cc1c(C)c2ccc(OCc3ccc(C(C)(C)C)cc3)c(C)c2oc1=O.CC(=O)Cc1c(C)c2ccc(OCc3ccc(Cl)c(Cl)c3)c(C)c2oc1=O.Cc1ccc(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is PCLUHNUEWXVDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4.C23H24O5.C21H18Cl2O4/c1-15(26)13-21-16(2)20-11-12-22(17(3)23(20)29-24(21)27)28-14-18-7-9-19(10-8-18)25(4,5)6;1-13-5-6-14(2)17(11-13)12-27-20-9-7-18-15(3)19(8-10-21(24)25)23(26)28-22(18)16(20)4;1-11(24)8-16-12(2)15-5-7-19(13(3)20(15)27-21(16)25)26-10-14-4-6-17(22)18(23)9-14/h7-12H,13-14H2,1-6H3;5-7,9,11H,8,10,12H2,1-4H3,(H,24,25);4-7,9H,8,10H2,1-3H3.
What are the key properties of 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 1178.21 g/mol, XLogP of 15.47, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 163860951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).