2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid

C20H18Cl2O4 — CID 139725117

IUPAC2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C1(c2ccc(Cl)cc2C(=O)O)CCCCC1
InChIInChI=1S/C20H18Cl2O4/c21-12-4-6-16(14(10-12)18(23)24)20(8-2-1-3-9-20)17-7-5-13(22)11-15(17)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,23,24)(H,25,26)
InChIKeyIIZWYKKWWSSTKI-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.64
Rot. Bonds4

About 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid

2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid (PubChem CID 139725117) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid
PubChem CID139725117
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C1(c2ccc(Cl)cc2C(=O)O)CCCCC1
InChIInChI=1S/C20H18Cl2O4/c21-12-4-6-16(14(10-12)18(23)24)20(8-2-1-3-9-20)17-7-5-13(22)11-15(17)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,23,24)(H,25,26)
InChIKeyIIZWYKKWWSSTKI-UHFFFAOYSA-N
XLogP5.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1-aminocyclohexyl)-(2,5-dichlorophenyl)methanone
CID 116550512
2-(1-phenylcyclohexyl)benzoic acid
CID 67822323
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-(piperidin-1-ylamino)benzoic acid
CID 83015368
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
4-chloro-2-phenylbenzoic acid
CID 11424784
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2,7-dichloro-9H-fluorene-4-carboxylic acid
CID 86222541
5-chloro-2-[[4-(1-methylcyclohexyl)benzoyl]amino]benzoic acid
CID 46935602
(1-aminocyclohexyl)-(5-chloro-2-methoxyphenyl)methanone
CID 116550581
2-[(1-aminocyclobutanecarbonyl)amino]-4-chlorobenzoic acid
CID 81171627

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid (CID 139725117) is 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1C1(c2ccc(Cl)cc2C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid?
The InChIKey is IIZWYKKWWSSTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c21-12-4-6-16(14(10-12)18(23)24)20(8-2-1-3-9-20)17-7-5-13(22)11-15(17)19(25)26/h4-7,10-11H,1-3,8-9H2,(H,23,24)(H,25,26).
What are the key properties of 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid?
2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid has a molecular weight of 393.27 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carboxy-4-chlorophenyl)cyclohexyl]-5-chlorobenzoic acid is sourced from PubChem (CID 139725117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).