methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate

C27H25F3O6 — CID 167110724

IUPACmethyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC(F)F
InChIInChI=1S/C27H25F3O6/c1-33-26(32)21-13-24(22(28)14-23(21)36-27(29)30)35-19-11-9-17(10-12-19)25(31)34-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-8,13-14,17,19,27H,9-12,15H2,1H3
InChIKeyWZVZOZBIVKQJDM-UHFFFAOYSA-N
MW502.49 g/mol
LogP6.05
Rot. Bonds8

About methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate

methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate (PubChem CID 167110724) has the molecular formula C27H25F3O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
PubChem CID167110724
Molecular FormulaC27H25F3O6
Molecular Weight502.49 g/mol
Exact Mass502.16
IUPAC Namemethyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC(F)F
InChIInChI=1S/C27H25F3O6/c1-33-26(32)21-13-24(22(28)14-23(21)36-27(29)30)35-19-11-9-17(10-12-19)25(31)34-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-8,13-14,17,19,27H,9-12,15H2,1H3
InChIKeyWZVZOZBIVKQJDM-UHFFFAOYSA-N
XLogP6.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate with MolForge

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Related Compounds

naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
CID 167110668
4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110774
2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110785
4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167111133
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
4-fluoro-2-methoxy-5-[4-(2-methoxy-1-naphthalen-1-ylethoxy)carbonylcyclohexyl]oxybenzoic acid
CID 176894961
benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
CID 163395228
2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 167111094
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 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
iodo 2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-4-phosphanylbenzoate
CID 170359896

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The IUPAC name of methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate (CID 167110724) is methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate.
What is the SMILES notation for methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The canonical SMILES for methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate is COC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC(F)F.
What is the InChIKey of methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The InChIKey is WZVZOZBIVKQJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O6/c1-33-26(32)21-13-24(22(28)14-23(21)36-27(29)30)35-19-11-9-17(10-12-19)25(31)34-15-18-7-4-6-16-5-2-3-8-20(16)18/h2-8,13-14,17,19,27H,9-12,15H2,1H3.
What are the key properties of methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate has a molecular weight of 502.49 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate is sourced from PubChem (CID 167110724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).