1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione

C31H21NO3 — CID 72947874

IUPAC1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/Cc2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H21NO3/c33-28(18-17-21-13-15-23(16-14-21)20-32-19-22-7-2-1-3-8-22)26-11-6-12-27-29(26)31(35)25-10-5-4-9-24(25)30(27)34/h1-18,20H,19H2/b18-17+,32-20+
InChIKeyPBFSODTWVDRFLS-YDACGGCMSA-N
MW455.51 g/mol
LogP5.98
Rot. Bonds6

About 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione

1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione (PubChem CID 72947874) has the molecular formula C31H21NO3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
PubChem CID72947874
Molecular FormulaC31H21NO3
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/Cc2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H21NO3/c33-28(18-17-21-13-15-23(16-14-21)20-32-19-22-7-2-1-3-8-22)26-11-6-12-27-29(26)31(35)25-10-5-4-9-24(25)30(27)34/h1-18,20H,19H2/b18-17+,32-20+
InChIKeyPBFSODTWVDRFLS-YDACGGCMSA-N
XLogP5.98
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The IUPAC name of 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione (CID 72947874) is 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The canonical SMILES for 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione is O=C(/C=C/c1ccc(/C=N/Cc2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The InChIKey is PBFSODTWVDRFLS-YDACGGCMSA-N. The full InChI is InChI=1S/C31H21NO3/c33-28(18-17-21-13-15-23(16-14-21)20-32-19-22-7-2-1-3-8-22)26-11-6-12-27-29(26)31(35)25-10-5-4-9-24(25)30(27)34/h1-18,20H,19H2/b18-17+,32-20+.
What are the key properties of 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione has a molecular weight of 455.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(benzyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione is sourced from PubChem (CID 72947874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).