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

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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).