4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid

C25H21NO4 — CID 126074145

IUPAC4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21NO4/c1-2-29-24-15-19(14-22(16-26)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-21(12-9-18)25(27)28/h3-15H,2,17H2,1H3,(H,27,28)/b22-14+
InChIKeyRDSVBKAQIFXINP-HYARGMPZSA-N
MW399.45 g/mol
LogP5.43
Rot. Bonds8

About 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126074145) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126074145
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21NO4/c1-2-29-24-15-19(14-22(16-26)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-21(12-9-18)25(27)28/h3-15H,2,17H2,1H3,(H,27,28)/b22-14+
InChIKeyRDSVBKAQIFXINP-HYARGMPZSA-N
XLogP5.43
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
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
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375094
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126074145) is 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is RDSVBKAQIFXINP-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21NO4/c1-2-29-24-15-19(14-22(16-26)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-21(12-9-18)25(27)28/h3-15H,2,17H2,1H3,(H,27,28)/b22-14+.
What are the key properties of 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).