ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate

C21H25NO4 — CID 59983089

IUPACethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1
InChIInChI=1S/C21H25NO4/c1-3-25-20(23)16-8-10-21(14-22,11-9-16)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-8,12,15H,3-5,9-11,13H2,1-2H3
InChIKeyCXVBQHPKFIWPSK-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate

ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate (PubChem CID 59983089) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
PubChem CID59983089
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1
InChIInChI=1S/C21H25NO4/c1-3-25-20(23)16-8-10-21(14-22,11-9-16)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-8,12,15H,3-5,9-11,13H2,1-2H3
InChIKeyCXVBQHPKFIWPSK-UHFFFAOYSA-N
XLogP3.92
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
CID 19038585
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116989347
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
CID 142221394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate (CID 59983089) is ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1.
What is the InChIKey of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate?
The InChIKey is CXVBQHPKFIWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-25-20(23)16-8-10-21(14-22,11-9-16)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-8,12,15H,3-5,9-11,13H2,1-2H3.
What are the key properties of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate?
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 59983089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).