2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid

C20H25NO5 — CID 19038585

IUPAC2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(OC)(C(=O)O)C(C#N)C2)cc1OCC1CC1
InChIInChI=1S/C20H25NO5/c1-24-17-6-5-14(10-18(17)26-12-13-3-4-13)15-7-8-20(25-2,19(22)23)16(9-15)11-21/h5-6,10,13,15-16H,3-4,7-9,12H2,1-2H3,(H,22,23)
InChIKeyLMORWUNGWGLUCU-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.36
Rot. Bonds7

About 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid

2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 19038585) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID19038585
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(OC)(C(=O)O)C(C#N)C2)cc1OCC1CC1
InChIInChI=1S/C20H25NO5/c1-24-17-6-5-14(10-18(17)26-12-13-3-4-13)15-7-8-20(25-2,19(22)23)16(9-15)11-21/h5-6,10,13,15-16H,3-4,7-9,12H2,1-2H3,(H,22,23)
InChIKeyLMORWUNGWGLUCU-UHFFFAOYSA-N
XLogP3.36
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)cyclopentyl]acetic acid
CID 82303682
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117470579
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde
CID 139791381
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
CID 59983089
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid (CID 19038585) is 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid is COc1ccc(C2CCC(OC)(C(=O)O)C(C#N)C2)cc1OCC1CC1.
What is the InChIKey of 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is LMORWUNGWGLUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-24-17-6-5-14(10-18(17)26-12-13-3-4-13)15-7-8-20(25-2,19(22)23)16(9-15)11-21/h5-6,10,13,15-16H,3-4,7-9,12H2,1-2H3,(H,22,23).
What are the key properties of 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid?
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 19038585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).