methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate

C17H21NO4 — CID 909010

IUPACmethyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H21NO4/c1-20-14-5-4-13(10-15(14)21-2)17(11-18)8-6-12(7-9-17)16(19)22-3/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMTLUHYJMTPOCSU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.83
Rot. Bonds4

About methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate

methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 909010) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
PubChem CID909010
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H21NO4/c1-20-14-5-4-13(10-15(14)21-2)17(11-18)8-6-12(7-9-17)16(19)22-3/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMTLUHYJMTPOCSU-UHFFFAOYSA-N
XLogP2.83
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70085888
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
CID 14392041
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
CID 22616356
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate (CID 909010) is methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C#N)(c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is MTLUHYJMTPOCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-20-14-5-4-13(10-15(14)21-2)17(11-18)8-6-12(7-9-17)16(19)22-3/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate?
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 909010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).