5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid

C21H22ClNO3 — CID 46935602

IUPAC5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid
SMILESCC1(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)cc2)CCCCC1
InChIInChI=1S/C21H22ClNO3/c1-21(11-3-2-4-12-21)15-7-5-14(6-8-15)19(24)23-18-10-9-16(22)13-17(18)20(25)26/h5-10,13H,2-4,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyPCTLUDUFXUAGON-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.51
Rot. Bonds4

About 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid

5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid (PubChem CID 46935602) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid
PubChem CID46935602
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid
SMILESCC1(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)cc2)CCCCC1
InChIInChI=1S/C21H22ClNO3/c1-21(11-3-2-4-12-21)15-7-5-14(6-8-15)19(24)23-18-10-9-16(22)13-17(18)20(25)26/h5-10,13H,2-4,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyPCTLUDUFXUAGON-UHFFFAOYSA-N
XLogP5.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(4-bromobenzoyl)amino]-5-chlorobenzoic acid
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5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
5-amino-2-[(4-chlorobenzoyl)amino]benzoic acid
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4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
5-chloro-2-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoic acid
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5-chloro-N-(4-chlorophenyl)-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]benzamide
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5-chloro-2-(furan-3-carbonylamino)benzoic acid
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2-[(6-bromopyridine-3-carbonyl)amino]-5-chlorobenzoic acid
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CID 43092327

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid (CID 46935602) is 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid is CC1(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)cc2)CCCCC1.
What is the InChIKey of 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid?
The InChIKey is PCTLUDUFXUAGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-21(11-3-2-4-12-21)15-7-5-14(6-8-15)19(24)23-18-10-9-16(22)13-17(18)20(25)26/h5-10,13H,2-4,11-12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid?
5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid has a molecular weight of 371.86 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 46935602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).