2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid

C18H16O4 — CID 82019255

IUPAC2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
SMILESCC1(CC(=O)O)CC(=O)c2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C18H16O4/c1-18(11-17(20)21)10-15(19)14-9-13(7-8-16(14)22-18)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyCXDQQNNDCCPXOK-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid

2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid (PubChem CID 82019255) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
PubChem CID82019255
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
SMILESCC1(CC(=O)O)CC(=O)c2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C18H16O4/c1-18(11-17(20)21)10-15(19)14-9-13(7-8-16(14)22-18)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyCXDQQNNDCCPXOK-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 82019251
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
CID 114674210
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253
2-(7,8-dimethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 75357275
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
CID 67533788
6-hydroxy-2-(10-hydroxydecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(14-hydroxytetradecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(13-hydroxytridecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(11-hydroxyundecyl)-2-methyl-3H-chromen-4-one
CID 173079143
6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
CID 155550976
4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
CID 170027347

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid?
The IUPAC name of 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid (CID 82019255) is 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid is CC1(CC(=O)O)CC(=O)c2cc(-c3ccccc3)ccc2O1.
What is the InChIKey of 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid?
The InChIKey is CXDQQNNDCCPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-18(11-17(20)21)10-15(19)14-9-13(7-8-16(14)22-18)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid?
2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid has a molecular weight of 296.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid is sourced from PubChem (CID 82019255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).