methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate

C22H27NO4 — CID 152635732

IUPACmethyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)CC1
InChIInChI=1S/C22H27NO4/c1-15-13-22(14-23,11-10-18(15)21(24)26-3)16-8-9-19(25-2)20(12-16)27-17-6-4-5-7-17/h8-9,12,17H,4-7,10-11,13H2,1-3H3
InChIKeyZEMLYKVZSUREGG-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.45
Rot. Bonds5

About methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate

methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate (PubChem CID 152635732) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
PubChem CID152635732
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)CC1
InChIInChI=1S/C22H27NO4/c1-15-13-22(14-23,11-10-18(15)21(24)26-3)16-8-9-19(25-2)20(12-16)27-17-6-4-5-7-17/h8-9,12,17H,4-7,10-11,13H2,1-3H3
InChIKeyZEMLYKVZSUREGG-UHFFFAOYSA-N
XLogP4.45
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
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
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-6,7-dihydro-4H-indazole-5-carbonitrile
CID 10450601
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate (CID 152635732) is methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate is COC(=O)C1=C(C)CC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)CC1.
What is the InChIKey of methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate?
The InChIKey is ZEMLYKVZSUREGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-13-22(14-23,11-10-18(15)21(24)26-3)16-8-9-19(25-2)20(12-16)27-17-6-4-5-7-17/h8-9,12,17H,4-7,10-11,13H2,1-3H3.
What are the key properties of methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate?
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.45, 5 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-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 152635732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).