[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate

C23H17NO3 — CID 39114983

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(/C=C(/C#N)c2ccccc2)c1
InChIInChI=1S/C23H17NO3/c1-26-22-13-6-5-12-21(22)23(25)27-20-11-7-8-17(15-20)14-19(16-24)18-9-3-2-4-10-18/h2-15H,1H3/b19-14-
InChIKeyBJTJUQFXYIOPGP-RGEXLXHISA-N
MW355.39 g/mol
LogP4.98
Rot. Bonds5

About [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate (PubChem CID 39114983) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
PubChem CID39114983
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(/C=C(/C#N)c2ccccc2)c1
InChIInChI=1S/C23H17NO3/c1-26-22-13-6-5-12-21(22)23(25)27-20-11-7-8-17(15-20)14-19(16-24)18-9-3-2-4-10-18/h2-15H,1H3/b19-14-
InChIKeyBJTJUQFXYIOPGP-RGEXLXHISA-N
XLogP4.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.98
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
CID 39115129
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate (CID 39114983) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1cccc(/C=C(/C#N)c2ccccc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate?
The InChIKey is BJTJUQFXYIOPGP-RGEXLXHISA-N. The full InChI is InChI=1S/C23H17NO3/c1-26-22-13-6-5-12-21(22)23(25)27-20-11-7-8-17(15-20)14-19(16-24)18-9-3-2-4-10-18/h2-15H,1H3/b19-14-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate has a molecular weight of 355.39 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 39114983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).