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

C30H18ClNO3 — CID 72947464

IUPAC1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/c2cccc(Cl)c2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18ClNO3/c31-21-5-3-6-22(17-21)32-18-20-13-11-19(12-14-20)15-16-27(33)25-9-4-10-26-28(25)30(35)24-8-2-1-7-23(24)29(26)34/h1-18H/b16-15+,32-18+
InChIKeyBBNQEOCANUEIQA-YUVCGMHUSA-N
MW475.93 g/mol
LogP6.76
Rot. Bonds5

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

1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione (PubChem CID 72947464) has the molecular formula C30H18ClNO3 and a molecular weight of 475.93 g/mol. Its IUPAC name is 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione
PubChem CID72947464
Molecular FormulaC30H18ClNO3
Molecular Weight475.93 g/mol
Exact Mass475.10
IUPAC Name1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione
SMILESO=C(/C=C/c1ccc(/C=N/c2cccc(Cl)c2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18ClNO3/c31-21-5-3-6-22(17-21)32-18-20-13-11-19(12-14-20)15-16-27(33)25-9-4-10-26-28(25)30(35)24-8-2-1-7-23(24)29(26)34/h1-18H/b16-15+,32-18+
InChIKeyBBNQEOCANUEIQA-YUVCGMHUSA-N
XLogP6.76
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 56.76
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-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The IUPAC name of 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione (CID 72947464) is 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The canonical SMILES for 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione is O=C(/C=C/c1ccc(/C=N/c2cccc(Cl)c2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The InChIKey is BBNQEOCANUEIQA-YUVCGMHUSA-N. The full InChI is InChI=1S/C30H18ClNO3/c31-21-5-3-6-22(17-21)32-18-20-13-11-19(12-14-20)15-16-27(33)25-9-4-10-26-28(25)30(35)24-8-2-1-7-23(24)29(26)34/h1-18H/b16-15+,32-18+.
What are the key properties of 1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
1-[(E)-3-[4-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione has a molecular weight of 475.93 g/mol, XLogP of 6.76, 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-[(3-chlorophenyl)iminomethyl]phenyl]prop-2-enoyl]anthracene-9,10-dione is sourced from PubChem (CID 72947464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).