4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid

C34H34O3 — CID 141176390

IUPAC4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2ccccc2OCCCc2ccccc2)CCc2ccccc2)cc1
InChIInChI=1S/C34H34O3/c35-34(36)32-23-20-30(21-24-32)26-29(18-17-28-12-5-2-6-13-28)19-22-31-15-7-8-16-33(31)37-25-9-14-27-10-3-1-4-11-27/h1-8,10-13,15-16,19-24,29H,9,14,17-18,25-26H2,(H,35,36)/b22-19+
InChIKeyAOZOLRDFYUMFIF-ZBJSNUHESA-N
MW490.64 g/mol
LogP7.90
Rot. Bonds13

About 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid

4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid (PubChem CID 141176390) has the molecular formula C34H34O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
PubChem CID141176390
Molecular FormulaC34H34O3
Molecular Weight490.64 g/mol
Exact Mass490.25
IUPAC Name4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2ccccc2OCCCc2ccccc2)CCc2ccccc2)cc1
InChIInChI=1S/C34H34O3/c35-34(36)32-23-20-30(21-24-32)26-29(18-17-28-12-5-2-6-13-28)19-22-31-15-7-8-16-33(31)37-25-9-14-27-10-3-1-4-11-27/h1-8,10-13,15-16,19-24,29H,9,14,17-18,25-26H2,(H,35,36)/b22-19+
InChIKeyAOZOLRDFYUMFIF-ZBJSNUHESA-N
XLogP7.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid (CID 141176390) is 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid is O=C(O)c1ccc(CC(/C=C/c2ccccc2OCCCc2ccccc2)CCc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid?
The InChIKey is AOZOLRDFYUMFIF-ZBJSNUHESA-N. The full InChI is InChI=1S/C34H34O3/c35-34(36)32-23-20-30(21-24-32)26-29(18-17-28-12-5-2-6-13-28)19-22-31-15-7-8-16-33(31)37-25-9-14-27-10-3-1-4-11-27/h1-8,10-13,15-16,19-24,29H,9,14,17-18,25-26H2,(H,35,36)/b22-19+.
What are the key properties of 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid?
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid has a molecular weight of 490.64 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 141176390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).