[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate

C18H15NO3 — CID 19226532

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C18H15NO3/c1-13-6-3-4-8-15(13)18(20)22-16-10-9-14(7-5-11-19)12-17(16)21-2/h3-10,12H,1-2H3/b7-5-
InChIKeyDHWJHLHJUKVQKP-ALCCZGGFSA-N
MW293.32 g/mol
LogP3.76
Rot. Bonds4

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 19226532) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID19226532
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C18H15NO3/c1-13-6-3-4-8-15(13)18(20)22-16-10-9-14(7-5-11-19)12-17(16)21-2/h3-10,12H,1-2H3/b7-5-
InChIKeyDHWJHLHJUKVQKP-ALCCZGGFSA-N
XLogP3.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19227358
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19229425
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 923611
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate (CID 19226532) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate is COc1cc(/C=C\C#N)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is DHWJHLHJUKVQKP-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H15NO3/c1-13-6-3-4-8-15(13)18(20)22-16-10-9-14(7-5-11-19)12-17(16)21-2/h3-10,12H,1-2H3/b7-5-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 293.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19226532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).