2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid

C29H27ClN2O3 — CID 155134808

IUPAC2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC2C4)C3)cc1Cl)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H27ClN2O3/c30-24-14-20(29-15-17-11-18(16-29)13-21(29)12-17)7-10-26(24)32-27(33)19-5-8-22(9-6-19)31-25-4-2-1-3-23(25)28(34)35/h1-10,14,17-18,21,31H,11-13,15-16H2,(H,32,33)(H,34,35)
InChIKeyGHSRCYYKPYGOKH-UHFFFAOYSA-N
MW487.00 g/mol
LogP7.11
Rot. Bonds6

About 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid

2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid (PubChem CID 155134808) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
PubChem CID155134808
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Name2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC2C4)C3)cc1Cl)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H27ClN2O3/c30-24-14-20(29-15-17-11-18(16-29)13-21(29)12-17)7-10-26(24)32-27(33)19-5-8-22(9-6-19)31-25-4-2-1-3-23(25)28(34)35/h1-10,14,17-18,21,31H,11-13,15-16H2,(H,32,33)(H,34,35)
InChIKeyGHSRCYYKPYGOKH-UHFFFAOYSA-N
XLogP7.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid with MolForge

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Related Compounds

2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid
CID 155134838
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
CID 155697250
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid (CID 155134808) is 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid is O=C(Nc1ccc(C23CC4CC(CC2C4)C3)cc1Cl)c1ccc(Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid?
The InChIKey is GHSRCYYKPYGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c30-24-14-20(29-15-17-11-18(16-29)13-21(29)12-17)7-10-26(24)32-27(33)19-5-8-22(9-6-19)31-25-4-2-1-3-23(25)28(34)35/h1-10,14,17-18,21,31H,11-13,15-16H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid?
2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid has a molecular weight of 487.00 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid is sourced from PubChem (CID 155134808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).