4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde

C26H25ClO2 — CID 90330817

IUPAC4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde
SMILESCc1ccc(/C=C(\CCCOc2ccc(C=O)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C26H25ClO2/c1-19-8-9-22(15-20(19)2)16-23(24-5-3-7-25(27)17-24)6-4-14-29-26-12-10-21(18-28)11-13-26/h3,5,7-13,15-18H,4,6,14H2,1-2H3/b23-16+
InChIKeyPPZCTSOIENKRFE-XQNSMLJCSA-N
MW404.94 g/mol
LogP7.17
Rot. Bonds8

About 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde

4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde (PubChem CID 90330817) has the molecular formula C26H25ClO2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde
PubChem CID90330817
Molecular FormulaC26H25ClO2
Molecular Weight404.94 g/mol
Exact Mass404.15
IUPAC Name4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde
SMILESCc1ccc(/C=C(\CCCOc2ccc(C=O)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C26H25ClO2/c1-19-8-9-22(15-20(19)2)16-23(24-5-3-7-25(27)17-24)6-4-14-29-26-12-10-21(18-28)11-13-26/h3,5,7-13,15-18H,4,6,14H2,1-2H3/b23-16+
InChIKeyPPZCTSOIENKRFE-XQNSMLJCSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid
CID 144683397
1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 90332091
(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 90344452
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
N'-(4-butoxybenzoyl)-3-chlorobenzohydrazide
CID 9475751
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]benzamide
CID 113102716
4-(4-formylphenoxy)butanehydrazide
CID 63568719
5-(3-chlorophenoxy)pentan-2-one
CID 62030286

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde?
The IUPAC name of 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde (CID 90330817) is 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde.
What is the SMILES notation for 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde?
The canonical SMILES for 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde is Cc1ccc(/C=C(\CCCOc2ccc(C=O)cc2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde?
The InChIKey is PPZCTSOIENKRFE-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H25ClO2/c1-19-8-9-22(15-20(19)2)16-23(24-5-3-7-25(27)17-24)6-4-14-29-26-12-10-21(18-28)11-13-26/h3,5,7-13,15-18H,4,6,14H2,1-2H3/b23-16+.
What are the key properties of 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde?
4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde has a molecular weight of 404.94 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde is sourced from PubChem (CID 90330817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).