methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate

C28H29ClN2O4 — CID 155133854

IUPACmethyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1cccc(C(=O)Nc2ccc(C3CCCCC3)cc2Cl)c1
InChIInChI=1S/C28H29ClN2O4/c1-34-22-12-14-25(23(17-22)28(33)35-2)30-21-10-6-9-20(15-21)27(32)31-26-13-11-19(16-24(26)29)18-7-4-3-5-8-18/h6,9-18,30H,3-5,7-8H2,1-2H3,(H,31,32)
InChIKeyPFEAAKXNBBBROO-UHFFFAOYSA-N
MW493.00 g/mol
LogP7.18
Rot. Bonds7

About methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate

methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate (PubChem CID 155133854) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
PubChem CID155133854
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Namemethyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1cccc(C(=O)Nc2ccc(C3CCCCC3)cc2Cl)c1
InChIInChI=1S/C28H29ClN2O4/c1-34-22-12-14-25(23(17-22)28(33)35-2)30-21-10-6-9-20(15-21)27(32)31-26-13-11-19(16-24(26)29)18-7-4-3-5-8-18/h6,9-18,30H,3-5,7-8H2,1-2H3,(H,31,32)
InChIKeyPFEAAKXNBBBROO-UHFFFAOYSA-N
XLogP7.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate with MolForge

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Related Compounds

2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-4-[2-[[6-(4-cyclohexyl-N-methylanilino)-4-methyl-3-pyridinyl]amino]-5-cyclopropyloxybenzoyl]oxy-5-cyclopropyloxybenzoic acid
CID 155134110
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
N-(2-chloro-4-iodophenyl)-3-methoxybenzamide
CID 1371600
N-(2-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 60597425
3-N-cyclohexyl-1-N-(2,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109052232
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
methyl 3-cyclohexylbenzoate
CID 67160762
N-(4-cyclohexylphenyl)-6-methoxynaphthalene-2-carboxamide;formic acid
CID 143736672
3-N-cycloheptyl-1-N-(2,5-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109056122
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155133693
methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155134605
N-[3-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide
CID 4831195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate (CID 155133854) is methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1Nc1cccc(C(=O)Nc2ccc(C3CCCCC3)cc2Cl)c1.
What is the InChIKey of methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate?
The InChIKey is PFEAAKXNBBBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-34-22-12-14-25(23(17-22)28(33)35-2)30-21-10-6-9-20(15-21)27(32)31-26-13-11-19(16-24(26)29)18-7-4-3-5-8-18/h6,9-18,30H,3-5,7-8H2,1-2H3,(H,31,32).
What are the key properties of methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate?
methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate has a molecular weight of 493.00 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate is sourced from PubChem (CID 155133854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).