5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid

C18H15NO3 — CID 6210247

IUPAC5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=C(\C#N)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H15NO3/c1-2-22-17-9-8-13(11-16(17)18(20)21)10-15(12-19)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,20,21)/b15-10+
InChIKeyPHVNNAUGVDBUKW-XNTDXEJSSA-N
MW293.32 g/mol
LogP3.85
Rot. Bonds5

About 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid

5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid (PubChem CID 6210247) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
PubChem CID6210247
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=C(\C#N)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H15NO3/c1-2-22-17-9-8-13(11-16(17)18(20)21)10-15(12-19)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,20,21)/b15-10+
InChIKeyPHVNNAUGVDBUKW-XNTDXEJSSA-N
XLogP3.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(Z)-2-(3,4-diethoxyphenyl)-3-phenylprop-2-enenitrile
CID 1395387
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid (CID 6210247) is 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid is CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid?
The InChIKey is PHVNNAUGVDBUKW-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-22-17-9-8-13(11-16(17)18(20)21)10-15(12-19)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,20,21)/b15-10+.
What are the key properties of 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid?
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 6210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).