2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde

C28H21NO2 — CID 173476667

IUPAC2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
SMILESO=Cc1ccccc1C(=O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H21NO2/c30-21-23-9-7-8-14-27(23)28(31)20-17-22-15-18-26(19-16-22)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+
InChIKeyNZZUZQMCCVHDAI-LVZFUZTISA-N
MW403.48 g/mol
LogP6.86
Rot. Bonds7

About 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde

2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde (PubChem CID 173476667) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
PubChem CID173476667
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
SMILESO=Cc1ccccc1C(=O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H21NO2/c30-21-23-9-7-8-14-27(23)28(31)20-17-22-15-18-26(19-16-22)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+
InChIKeyNZZUZQMCCVHDAI-LVZFUZTISA-N
XLogP6.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde?
The IUPAC name of 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde (CID 173476667) is 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde.
What is the SMILES notation for 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde?
The canonical SMILES for 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde is O=Cc1ccccc1C(=O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde?
The InChIKey is NZZUZQMCCVHDAI-LVZFUZTISA-N. The full InChI is InChI=1S/C28H21NO2/c30-21-23-9-7-8-14-27(23)28(31)20-17-22-15-18-26(19-16-22)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+.
What are the key properties of 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde?
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde has a molecular weight of 403.48 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde is sourced from PubChem (CID 173476667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).