methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate

C17H19F2NO4 — CID 70085888

IUPACmethyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C#N)(c2ccc(OC)c(OC(F)F)c2)C1
InChIInChI=1S/C17H19F2NO4/c1-22-13-6-5-12(8-14(13)24-16(18)19)17(10-20)7-3-4-11(9-17)15(21)23-2/h5-6,8,11,16H,3-4,7,9H2,1-2H3
InChIKeyHLIXBTZJUKVNLZ-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.42
Rot. Bonds5

About methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate

methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 70085888) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID70085888
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namemethyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C#N)(c2ccc(OC)c(OC(F)F)c2)C1
InChIInChI=1S/C17H19F2NO4/c1-22-13-6-5-12(8-14(13)24-16(18)19)17(10-20)7-3-4-11(9-17)15(21)23-2/h5-6,8,11,16H,3-4,7,9H2,1-2H3
InChIKeyHLIXBTZJUKVNLZ-UHFFFAOYSA-N
XLogP3.42
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
CID 19973131
methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
CID 10364019
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 70085888) is methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C#N)(c2ccc(OC)c(OC(F)F)c2)C1.
What is the InChIKey of methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is HLIXBTZJUKVNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-22-13-6-5-12(8-14(13)24-16(18)19)17(10-20)7-3-4-11(9-17)15(21)23-2/h5-6,8,11,16H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70085888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).