2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid

C35H32N2O7 — CID 167111094

IUPAC2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
SMILESCOc1cc(C#N)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)O
InChIInChI=1S/C35H32N2O7/c1-21-10-15-28(34(39)40)30(16-21)37-33(38)29-18-31(25(19-36)17-32(29)42-2)44-26-13-11-23(12-14-26)35(41)43-20-24-8-5-7-22-6-3-4-9-27(22)24/h3-10,15-18,23,26H,11-14,20H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHYTMNQUEFJQIGG-UHFFFAOYSA-N
MW592.65 g/mol
LogP6.66
Rot. Bonds9

About 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid

2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid (PubChem CID 167111094) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
PubChem CID167111094
Molecular FormulaC35H32N2O7
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Name2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
SMILESCOc1cc(C#N)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)O
InChIInChI=1S/C35H32N2O7/c1-21-10-15-28(34(39)40)30(16-21)37-33(38)29-18-31(25(19-36)17-32(29)42-2)44-26-13-11-23(12-14-26)35(41)43-20-24-8-5-7-22-6-3-4-9-27(22)24/h3-10,15-18,23,26H,11-14,20H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHYTMNQUEFJQIGG-UHFFFAOYSA-N
XLogP6.66
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid with MolForge

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Related Compounds

4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167111133
2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110785
methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111107
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
CID 167110668
methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170360264
4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395375
4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110774
4-[5-[[5-chloro-2-(cycloheptylmethylcarbamoyl)phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167110874
methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
CID 167110724
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090181
N-(2-methoxy-4-methylphenyl)naphthalene-1-carboxamide
CID 66596351

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid (CID 167111094) is 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid is COc1cc(C#N)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid?
The InChIKey is HYTMNQUEFJQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-21-10-15-28(34(39)40)30(16-21)37-33(38)29-18-31(25(19-36)17-32(29)42-2)44-26-13-11-23(12-14-26)35(41)43-20-24-8-5-7-22-6-3-4-9-27(22)24/h3-10,15-18,23,26H,11-14,20H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid?
2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid has a molecular weight of 592.65 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 167111094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).