3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate

C45H54Cl2N2O9 — CID 162085692

IUPAC3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate
SMILESC.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(C)c(OC3CCCCC3)c2)cc1.Cc1c(Cl)cc(C(=O)O)cc1OC1CCCCC1
InChIInChI=1S/C22H24ClNO4.C14H17ClO3.C8H9NO2.CH4/c1-14-19(23)12-16(13-20(14)28-18-6-4-3-5-7-18)21(25)24-17-10-8-15(9-11-17)22(26)27-2;1-9-12(15)7-10(14(16)17)8-13(9)18-11-5-3-2-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;/h8-13,18H,3-7H2,1-2H3,(H,24,25);7-8,11H,2-6H2,1H3,(H,16,17);2-5H,9H2,1H3;1H4
InChIKeyZCXUERIZCCZBGJ-UHFFFAOYSA-N
MW837.84 g/mol
LogP11.15
Rot. Bonds9

About 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate

3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate (PubChem CID 162085692) has the molecular formula C45H54Cl2N2O9 and a molecular weight of 837.84 g/mol. Its IUPAC name is 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate
PubChem CID162085692
Molecular FormulaC45H54Cl2N2O9
Molecular Weight837.84 g/mol
Exact Mass836.32
IUPAC Name3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate
SMILESC.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(C)c(OC3CCCCC3)c2)cc1.Cc1c(Cl)cc(C(=O)O)cc1OC1CCCCC1
InChIInChI=1S/C22H24ClNO4.C14H17ClO3.C8H9NO2.CH4/c1-14-19(23)12-16(13-20(14)28-18-6-4-3-5-7-18)21(25)24-17-10-8-15(9-11-17)22(26)27-2;1-9-12(15)7-10(14(16)17)8-13(9)18-11-5-3-2-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;/h8-13,18H,3-7H2,1-2H3,(H,24,25);7-8,11H,2-6H2,1H3,(H,16,17);2-5H,9H2,1H3;1H4
InChIKeyZCXUERIZCCZBGJ-UHFFFAOYSA-N
XLogP11.15
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.84
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate
CID 159957850
lithium;3,5-dichloro-4-cyclopentyloxybenzoic acid;methyl 3,5-dichloro-4-cyclopentyloxybenzoate;hydroxide
CID 158093078
cyclohexyl 4-[(3-chloro-4-ethoxybenzoyl)amino]benzoate
CID 17128645
N-(4-acetylphenyl)-3-chloro-5-cyclobutyloxy-4-ethoxybenzamide
CID 67977860
cyclohexyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate
CID 985959
4-[[3-chloro-4,5-di(cyclobutyloxy)benzoyl]amino]-2-hydroxybenzoic acid
CID 51034535
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate
CID 109226950
4-amino-5-chloro-N-(4-cyclopentyloxyphenyl)-2-methoxybenzamide
CID 119714813

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate?
The IUPAC name of 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate (CID 162085692) is 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate?
The canonical SMILES for 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate is C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(C)c(OC3CCCCC3)c2)cc1.Cc1c(Cl)cc(C(=O)O)cc1OC1CCCCC1.
What is the InChIKey of 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate?
The InChIKey is ZCXUERIZCCZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4.C14H17ClO3.C8H9NO2.CH4/c1-14-19(23)12-16(13-20(14)28-18-6-4-3-5-7-18)21(25)24-17-10-8-15(9-11-17)22(26)27-2;1-9-12(15)7-10(14(16)17)8-13(9)18-11-5-3-2-4-6-11;1-11-8(10)6-2-4-7(9)5-3-6;/h8-13,18H,3-7H2,1-2H3,(H,24,25);7-8,11H,2-6H2,1H3,(H,16,17);2-5H,9H2,1H3;1H4.
What are the key properties of 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate?
3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate has a molecular weight of 837.84 g/mol, XLogP of 11.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclohexyloxy-4-methylbenzoic acid;methane;methyl 4-aminobenzoate;methyl 4-[(3-chloro-5-cyclohexyloxy-4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 162085692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).