2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine

C21H12Cl2N2O — CID 175051503

IUPAC2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine
SMILESO=C1C(Cl)=CC(Cl)=c2ccc3c(c21)C=c1ccccc1=3.c1cncnc1
InChIInChI=1S/C17H8Cl2O.C4H4N2/c18-14-8-15(19)17(20)16-12(14)6-5-11-10-4-2-1-3-9(10)7-13(11)16;1-2-5-4-6-3-1/h1-8H;1-4H
InChIKeyKWKYVUHGGRCZMT-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.26
Rot. Bonds

About 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine

2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine (PubChem CID 175051503) has the molecular formula C21H12Cl2N2O and a molecular weight of 379.25 g/mol. Its IUPAC name is 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine.

Molecular Properties

Compound Name2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine
PubChem CID175051503
Molecular FormulaC21H12Cl2N2O
Molecular Weight379.25 g/mol
Exact Mass378.03
IUPAC Name2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine
SMILESO=C1C(Cl)=CC(Cl)=c2ccc3c(c21)C=c1ccccc1=3.c1cncnc1
InChIInChI=1S/C17H8Cl2O.C4H4N2/c18-14-8-15(19)17(20)16-12(14)6-5-11-10-4-2-1-3-9(10)7-13(11)16;1-2-5-4-6-3-1/h1-8H;1-4H
InChIKeyKWKYVUHGGRCZMT-UHFFFAOYSA-N
XLogP3.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine 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 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine?
The IUPAC name of 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine (CID 175051503) is 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine.
What is the SMILES notation for 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine?
The canonical SMILES for 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine is O=C1C(Cl)=CC(Cl)=c2ccc3c(c21)C=c1ccccc1=3.c1cncnc1.
What is the InChIKey of 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine?
The InChIKey is KWKYVUHGGRCZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2O.C4H4N2/c18-14-8-15(19)17(20)16-12(14)6-5-11-10-4-2-1-3-9(10)7-13(11)16;1-2-5-4-6-3-1/h1-8H;1-4H.
What are the key properties of 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine?
2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine has a molecular weight of 379.25 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzo[a]fluoren-1-one;pyrimidine is sourced from PubChem (CID 175051503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).