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

C58H60ClN5O7 — CID 155134110

IUPAC2-[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
SMILESCc1cc(N(C)c2ccc(C3CCCCC3)cc2)ncc1Nc1ccc(OC2CC2)cc1C(=O)Oc1cc(Nc2cccc(C(=O)Nc3ccc(C4CCCCC4)cc3Cl)c2)c(C(=O)O)cc1OC1CC1
InChIInChI=1S/C58H60ClN5O7/c1-35-28-55(64(2)42-19-16-38(17-20-42)36-10-5-3-6-11-36)60-34-52(35)62-49-27-25-45(69-43-21-22-43)31-47(49)58(68)71-54-33-51(46(57(66)67)32-53(54)70-44-23-24-44)61-41-15-9-14-40(29-41)56(65)63-50-26-18-39(30-48(50)59)37-12-7-4-8-13-37/h9,14-20,25-34,36-37,43-44,61-62H,3-8,10-13,21-24H2,1-2H3,(H,63,65)(H,66,67)
InChIKeyDSSDSJDFFSIHFN-UHFFFAOYSA-N
MW974.60 g/mol
LogP14.65
Rot. Bonds17

About 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

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 (PubChem CID 155134110) has the molecular formula C58H60ClN5O7 and a molecular weight of 974.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155134110
Molecular FormulaC58H60ClN5O7
Molecular Weight974.60 g/mol
Exact Mass973.42
IUPAC Name2-[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
SMILESCc1cc(N(C)c2ccc(C3CCCCC3)cc2)ncc1Nc1ccc(OC2CC2)cc1C(=O)Oc1cc(Nc2cccc(C(=O)Nc3ccc(C4CCCCC4)cc3Cl)c2)c(C(=O)O)cc1OC1CC1
InChIInChI=1S/C58H60ClN5O7/c1-35-28-55(64(2)42-19-16-38(17-20-42)36-10-5-3-6-11-36)60-34-52(35)62-49-27-25-45(69-43-21-22-43)31-47(49)58(68)71-54-33-51(46(57(66)67)32-53(54)70-44-23-24-44)61-41-15-9-14-40(29-41)56(65)63-50-26-18-39(30-48(50)59)37-12-7-4-8-13-37/h9,14-20,25-34,36-37,43-44,61-62H,3-8,10-13,21-24H2,1-2H3,(H,63,65)(H,66,67)
InChIKeyDSSDSJDFFSIHFN-UHFFFAOYSA-N
XLogP14.65
TPSA151.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.60
LogP ≤ 514.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
CID 155133854
3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
CID 155133837
6-[4-(2-chloro-4-cyclohexylanilino)-2-methylanilino]pyridine-2-carboxylic acid
CID 155134133
methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
CID 56967047
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
CID 155133623
2-[4-(4-cyclohexyl-N-methylanilino)-2-methylanilino]-N'-hydrazinyl-5-methoxybenzenecarboximidamide
CID 155133612
ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate
CID 155133985
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
CID 155133542
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
CID 158373022
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649
3-[(3-cyclohexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 151295771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(C)c2ccc(C3CCCCC3)cc2)ncc1Nc1ccc(OC2CC2)cc1C(=O)Oc1cc(Nc2cccc(C(=O)Nc3ccc(C4CCCCC4)cc3Cl)c2)c(C(=O)O)cc1OC1CC1.
What is the InChIKey of 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?
The InChIKey is DSSDSJDFFSIHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60ClN5O7/c1-35-28-55(64(2)42-19-16-38(17-20-42)36-10-5-3-6-11-36)60-34-52(35)62-49-27-25-45(69-43-21-22-43)31-47(49)58(68)71-54-33-51(46(57(66)67)32-53(54)70-44-23-24-44)61-41-15-9-14-40(29-41)56(65)63-50-26-18-39(30-48(50)59)37-12-7-4-8-13-37/h9,14-20,25-34,36-37,43-44,61-62H,3-8,10-13,21-24H2,1-2H3,(H,63,65)(H,66,67).
What are the key properties of 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?
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 has a molecular weight of 974.60 g/mol, XLogP of 14.65, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155134110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).