2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid

C30H24ClFN2O6 — CID 155553677

IUPAC2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2C(=O)O)cc1F
InChIInChI=1S/C30H24ClFN2O6/c1-40-27-12-9-20(15-25(27)32)33-29(37)22-11-8-19(31)14-23(22)21-10-7-18(13-24(21)30(38)39)28(36)34-26(16-35)17-5-3-2-4-6-17/h2-15,26,35H,16H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t26-/m1/s1
InChIKeyIJGJKPVCMBPISA-AREMUKBSSA-N
MW562.98 g/mol
LogP5.57
Rot. Bonds9

About 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid

2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid (PubChem CID 155553677) has the molecular formula C30H24ClFN2O6 and a molecular weight of 562.98 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid
PubChem CID155553677
Molecular FormulaC30H24ClFN2O6
Molecular Weight562.98 g/mol
Exact Mass562.13
IUPAC Name2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2C(=O)O)cc1F
InChIInChI=1S/C30H24ClFN2O6/c1-40-27-12-9-20(15-25(27)32)33-29(37)22-11-8-19(31)14-23(22)21-10-7-18(13-24(21)30(38)39)28(36)34-26(16-35)17-5-3-2-4-6-17/h2-15,26,35H,16H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t26-/m1/s1
InChIKeyIJGJKPVCMBPISA-AREMUKBSSA-N
XLogP5.57
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2-hydroxy-1-phenylethyl)-2-methoxybenzamide
CID 63184777
1-(3-fluoro-4-methoxyphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895751
4-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945331
3-fluoro-4-methoxy-N-(3-methyl-1-phenylbutyl)benzamide
CID 133225144
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
N-[(1R)-1,2-diphenylethyl]-3-fluoro-4-methoxybenzamide
CID 27708301
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
3-N-(4-chlorophenyl)-4-methoxy-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 59265083
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-(2-amino-1-phenylethyl)-4-fluoro-3-methoxybenzamide
CID 81289414

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid (CID 155553677) is 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid is COc1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2C(=O)O)cc1F.
What is the InChIKey of 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid?
The InChIKey is IJGJKPVCMBPISA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24ClFN2O6/c1-40-27-12-9-20(15-25(27)32)33-29(37)22-11-8-19(31)14-23(22)21-10-7-18(13-24(21)30(38)39)28(36)34-26(16-35)17-5-3-2-4-6-17/h2-15,26,35H,16H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t26-/m1/s1.
What are the key properties of 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid?
2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 562.98 g/mol, XLogP of 5.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155553677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).