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

C30H19NO3 — CID 72947255

IUPAC1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/c2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H19NO3/c32-27(18-17-20-13-15-21(16-14-20)19-31-22-7-2-1-3-8-22)25-11-6-12-26-28(25)30(34)24-10-5-4-9-23(24)29(26)33/h1-19H/b18-17+,31-19+
InChIKeyYVWBYVIOPCZYFS-ZDDYTRAUSA-N
MW441.49 g/mol
LogP6.11
Rot. Bonds5

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

1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione (PubChem CID 72947255) has the molecular formula C30H19NO3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
PubChem CID72947255
Molecular FormulaC30H19NO3
Molecular Weight441.49 g/mol
Exact Mass441.14
IUPAC Name1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/c2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H19NO3/c32-27(18-17-20-13-15-21(16-14-20)19-31-22-7-2-1-3-8-22)25-11-6-12-26-28(25)30(34)24-10-5-4-9-23(24)29(26)33/h1-19H/b18-17+,31-19+
InChIKeyYVWBYVIOPCZYFS-ZDDYTRAUSA-N
XLogP6.11
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The IUPAC name of 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione (CID 72947255) is 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The canonical SMILES for 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione is O=C(/C=C/c1ccc(/C=N/c2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
The InChIKey is YVWBYVIOPCZYFS-ZDDYTRAUSA-N. The full InChI is InChI=1S/C30H19NO3/c32-27(18-17-20-13-15-21(16-14-20)19-31-22-7-2-1-3-8-22)25-11-6-12-26-28(25)30(34)24-10-5-4-9-23(24)29(26)33/h1-19H/b18-17+,31-19+.
What are the key properties of 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione?
1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione has a molecular weight of 441.49 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione is sourced from PubChem (CID 72947255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).