2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

C27H28O6 — CID 167110785

IUPAC2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESCOc1cc(C)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28O6/c1-17-14-25(31-2)23(26(28)29)15-24(17)33-21-12-10-19(11-13-21)27(30)32-16-20-8-5-7-18-6-3-4-9-22(18)20/h3-9,14-15,19,21H,10-13,16H2,1-2H3,(H,28,29)
InChIKeyCHFHMJMRITUKSK-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.54
Rot. Bonds7

About 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (PubChem CID 167110785) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
PubChem CID167110785
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESCOc1cc(C)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28O6/c1-17-14-25(31-2)23(26(28)29)15-24(17)33-21-12-10-19(11-13-21)27(30)32-16-20-8-5-7-18-6-3-4-9-22(18)20/h3-9,14-15,19,21H,10-13,16H2,1-2H3,(H,28,29)
InChIKeyCHFHMJMRITUKSK-UHFFFAOYSA-N
XLogP5.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
CID 167110668
2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 167111094
4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167111133
4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110774
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
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
4-fluoro-2-methoxy-5-[4-(2-methoxy-1-naphthalen-1-ylethoxy)carbonylcyclohexyl]oxybenzoic acid
CID 176894961
naphthalen-1-ylmethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326
iodo 2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-4-phosphanylbenzoate
CID 170359896
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618
(2-methoxyphenyl)methyl cyclopentanecarboxylate
CID 78760103

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The IUPAC name of 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (CID 167110785) is 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The canonical SMILES for 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is COc1cc(C)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The InChIKey is CHFHMJMRITUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-17-14-25(31-2)23(26(28)29)15-24(17)33-21-12-10-19(11-13-21)27(30)32-16-20-8-5-7-18-6-3-4-9-22(18)20/h3-9,14-15,19,21H,10-13,16H2,1-2H3,(H,28,29).
What are the key properties of 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 167110785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).