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

C20H25NO4 — CID 57053669

IUPACmethyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)C1
InChIInChI=1S/C20H25NO4/c1-23-17-8-7-16(10-18(17)25-12-14-5-6-14)20(13-21)9-3-4-15(11-20)19(22)24-2/h7-8,10,14-15H,3-6,9,11-12H2,1-2H3
InChIKeyFWJOGYBUUSMCTK-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.61
Rot. Bonds6

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

methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 57053669) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID57053669
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)C1
InChIInChI=1S/C20H25NO4/c1-23-17-8-7-16(10-18(17)25-12-14-5-6-14)20(13-21)9-3-4-15(11-20)19(22)24-2/h7-8,10,14-15H,3-6,9,11-12H2,1-2H3
InChIKeyFWJOGYBUUSMCTK-UHFFFAOYSA-N
XLogP3.61
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70085888
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
CID 59983089
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
CID 142221394
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
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
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 57053669) is methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C#N)(c2ccc(OC)c(OCC3CC3)c2)C1.
What is the InChIKey of methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is FWJOGYBUUSMCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-23-17-8-7-16(10-18(17)25-12-14-5-6-14)20(13-21)9-3-4-15(11-20)19(22)24-2/h7-8,10,14-15H,3-6,9,11-12H2,1-2H3.
What are the key properties of methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 57053669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).