2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid

C20H18O4 — CID 10496062

IUPAC2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
SMILESCc1ccc(-c2cc(=O)c3cc(C)cc(C(C)C(=O)O)c3o2)cc1
InChIInChI=1S/C20H18O4/c1-11-4-6-14(7-5-11)18-10-17(21)16-9-12(2)8-15(19(16)24-18)13(3)20(22)23/h4-10,13H,1-3H3,(H,22,23)
InChIKeySBYQVVWOOFTDRZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.26
Rot. Bonds3

About 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid

2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid (PubChem CID 10496062) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
PubChem CID10496062
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
SMILESCc1ccc(-c2cc(=O)c3cc(C)cc(C(C)C(=O)O)c3o2)cc1
InChIInChI=1S/C20H18O4/c1-11-4-6-14(7-5-11)18-10-17(21)16-9-12(2)8-15(19(16)24-18)13(3)20(22)23/h4-10,13H,1-3H3,(H,22,23)
InChIKeySBYQVVWOOFTDRZ-UHFFFAOYSA-N
XLogP4.26
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate
CID 166111472
3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
CID 166111198
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
CID 166111060
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918
6-chloro-8-methyl-2-(4-methylphenyl)chromen-4-one
CID 13190880
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
N-tert-butyl-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787059
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid?
The IUPAC name of 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid (CID 10496062) is 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid.
What is the SMILES notation for 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid?
The canonical SMILES for 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid is Cc1ccc(-c2cc(=O)c3cc(C)cc(C(C)C(=O)O)c3o2)cc1.
What is the InChIKey of 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid?
The InChIKey is SBYQVVWOOFTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-11-4-6-14(7-5-11)18-10-17(21)16-9-12(2)8-15(19(16)24-18)13(3)20(22)23/h4-10,13H,1-3H3,(H,22,23).
What are the key properties of 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid?
2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid is sourced from PubChem (CID 10496062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).