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

C21H27NO4 — CID 21027780

IUPACethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1
InChIInChI=1S/C21H27NO4/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/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3
InChIKeyZZKHAPNADUJTDR-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 21027780) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID21027780
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1
InChIInChI=1S/C21H27NO4/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/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3
InChIKeyZZKHAPNADUJTDR-UHFFFAOYSA-N
XLogP4.00
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-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

trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
CID 59983089
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
CID 142221394
ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
CID 10269830
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
CID 19038585
ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 156762729
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 21027780) is ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)CC1.
What is the InChIKey of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is ZZKHAPNADUJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/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/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3.
What are the key properties of ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.00, 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]cyclohexane-1-carboxylate is sourced from PubChem (CID 21027780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).