[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate

C19H21NO5 — CID 733849

IUPAC[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)C2CCCCC2)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-23-17-11-13(10-15(12-20)18(21)24-2)8-9-16(17)25-19(22)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3/b15-10-
InChIKeyWLFKHCIEYWCATC-GDNBJRDFSA-N
MW343.38 g/mol
LogP3.26
Rot. Bonds5

About [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate (PubChem CID 733849) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
PubChem CID733849
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)C2CCCCC2)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-23-17-11-13(10-15(12-20)18(21)24-2)8-9-16(17)25-19(22)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3/b15-10-
InChIKeyWLFKHCIEYWCATC-GDNBJRDFSA-N
XLogP3.26
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate 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

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 19207065
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
CID 169383112
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate (CID 733849) is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate is COC(=O)/C(C#N)=C\c1ccc(OC(=O)C2CCCCC2)c(OC)c1.
What is the InChIKey of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate?
The InChIKey is WLFKHCIEYWCATC-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-17-11-13(10-15(12-20)18(21)24-2)8-9-16(17)25-19(22)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3/b15-10-.
What are the key properties of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate?
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 733849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).