3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid

C27H24O5 — CID 71462562

IUPAC3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C27H24O5/c1-17-22-12-14-24(18(2)26(22)32-27(30)23(17)13-15-25(28)29)31-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14H,13,15-16H2,1-2H3,(H,28,29)
InChIKeySNFLXKJWJXOLFU-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.67
Rot. Bonds7

About 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid

3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid (PubChem CID 71462562) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
PubChem CID71462562
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C27H24O5/c1-17-22-12-14-24(18(2)26(22)32-27(30)23(17)13-15-25(28)29)31-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14H,13,15-16H2,1-2H3,(H,28,29)
InChIKeySNFLXKJWJXOLFU-UHFFFAOYSA-N
XLogP5.67
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
CID 71540003
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
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
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292

Frequently Asked Questions

What is the IUPAC name of 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid?
The IUPAC name of 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid (CID 71462562) is 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid?
The canonical SMILES for 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid is Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12.
What is the InChIKey of 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid?
The InChIKey is SNFLXKJWJXOLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c1-17-22-12-14-24(18(2)26(22)32-27(30)23(17)13-15-25(28)29)31-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14H,13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid?
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid has a molecular weight of 428.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid is sourced from PubChem (CID 71462562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).