2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C27H23NO6 — CID 108787076

IUPAC2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(O)cc4)C(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C27H23NO6/c1-15-11-16(2)25-21(12-15)23(30)14-24(34-25)18-5-7-19(8-6-18)26(31)28-22(27(32)33)13-17-3-9-20(29)10-4-17/h3-12,14,22,29H,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyYRLSVHACTGMPNY-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.21
Rot. Bonds6

About 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 108787076) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID108787076
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(O)cc4)C(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C27H23NO6/c1-15-11-16(2)25-21(12-15)23(30)14-24(34-25)18-5-7-19(8-6-18)26(31)28-22(27(32)33)13-17-3-9-20(29)10-4-17/h3-12,14,22,29H,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyYRLSVHACTGMPNY-UHFFFAOYSA-N
XLogP4.21
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
N-(4-bromophenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108786947
N-(2,6-difluorophenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787054
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
N-(4-bromo-2-methylphenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108799914
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-(3-bromophenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787110
N-[4-(diethylamino)butyl]-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787093
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
CID 108803156
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 108787076) is 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1cc(C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(O)cc4)C(=O)O)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YRLSVHACTGMPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-15-11-16(2)25-21(12-15)23(30)14-24(34-25)18-5-7-19(8-6-18)26(31)28-22(27(32)33)13-17-3-9-20(29)10-4-17/h3-12,14,22,29H,13H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,8-dimethyl-4-oxochromen-2-yl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 108787076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).