10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one

C21H12Cl2O — CID 5059220

IUPAC10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
SMILESO=C1c2ccccc2C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H12Cl2O/c22-19-10-9-13(12-20(19)23)11-18-14-5-1-3-7-16(14)21(24)17-8-4-2-6-15(17)18/h1-12H
InChIKeyRLQCHEITEPTTMS-UHFFFAOYSA-N
MW351.23 g/mol
LogP6.13
Rot. Bonds1

About 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one

10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one (PubChem CID 5059220) has the molecular formula C21H12Cl2O and a molecular weight of 351.23 g/mol. Its IUPAC name is 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one.

Molecular Properties

Compound Name10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
PubChem CID5059220
Molecular FormulaC21H12Cl2O
Molecular Weight351.23 g/mol
Exact Mass350.03
IUPAC Name10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
SMILESO=C1c2ccccc2C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H12Cl2O/c22-19-10-9-13(12-20(19)23)11-18-14-5-1-3-7-16(14)21(24)17-8-4-2-6-15(17)18/h1-12H
InChIKeyRLQCHEITEPTTMS-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one?
The IUPAC name of 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one (CID 5059220) is 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one.
What is the SMILES notation for 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one?
The canonical SMILES for 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one is O=C1c2ccccc2C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one?
The InChIKey is RLQCHEITEPTTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O/c22-19-10-9-13(12-20(19)23)11-18-14-5-1-3-7-16(14)21(24)17-8-4-2-6-15(17)18/h1-12H.
What are the key properties of 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one?
10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one has a molecular weight of 351.23 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one is sourced from PubChem (CID 5059220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).