4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H22ClNO7 — CID 10196534

IUPAC4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)CCl)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C31H22ClNO7/c32-16-26(36)25(12-17-4-2-1-3-5-17)33-30(37)18-6-9-21(31(38)39)24(13-18)29-22-10-7-19(34)14-27(22)40-28-15-20(35)8-11-23(28)29/h1-11,13-15,25,34H,12,16H2,(H,33,37)(H,38,39)
InChIKeyIAWVXBKYJIOZEE-UHFFFAOYSA-N
MW555.97 g/mol
LogP5.12
Rot. Bonds8

About 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 10196534) has the molecular formula C31H22ClNO7 and a molecular weight of 555.97 g/mol. Its IUPAC name is 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID10196534
Molecular FormulaC31H22ClNO7
Molecular Weight555.97 g/mol
Exact Mass555.11
IUPAC Name4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)CCl)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C31H22ClNO7/c32-16-26(36)25(12-17-4-2-1-3-5-17)33-30(37)18-6-9-21(31(38)39)24(13-18)29-22-10-7-19(34)14-27(22)40-28-15-20(35)8-11-23(28)29/h1-11,13-15,25,34H,12,16H2,(H,33,37)(H,38,39)
InChIKeyIAWVXBKYJIOZEE-UHFFFAOYSA-N
XLogP5.12
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161498510
5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166798987
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 154976091
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
5-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 10196534) is 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NC(Cc1ccccc1)C(=O)CCl)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is IAWVXBKYJIOZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClNO7/c32-16-26(36)25(12-17-4-2-1-3-5-17)33-30(37)18-6-9-21(31(38)39)24(13-18)29-22-10-7-19(34)14-27(22)40-28-15-20(35)8-11-23(28)29/h1-11,13-15,25,34H,12,16H2,(H,33,37)(H,38,39).
What are the key properties of 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 555.97 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 10196534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).