2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one

C24H17ClO — CID 174321766

IUPAC2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one
SMILESO=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO/c25-18-9-5-16(6-10-18)23-13-17-8-12-20-19-4-2-1-3-15(19)7-11-21(20)22(17)14-24(23)26/h1-12,23H,13-14H2
InChIKeyOJRMAPKWLFXMAU-UHFFFAOYSA-N
MW356.85 g/mol
LogP6.10
Rot. Bonds1

About 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one

2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one (PubChem CID 174321766) has the molecular formula C24H17ClO and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one
PubChem CID174321766
Molecular FormulaC24H17ClO
Molecular Weight356.85 g/mol
Exact Mass356.10
IUPAC Name2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one
SMILESO=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO/c25-18-9-5-16(6-10-18)23-13-17-8-12-20-19-4-2-1-3-15(19)7-11-21(20)22(17)14-24(23)26/h1-12,23H,13-14H2
InChIKeyOJRMAPKWLFXMAU-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
CID 174697932
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
2,4-dihydro-1H-picen-3-one
CID 91098928
3,3-dimethyl-2-phenyl-2,4-dihydro-1H-chrysene
CID 175278468
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
N-acetylacetamide;1,4-dihydrochrysene-2,3-dione
CID 174388354
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
8-chloro-2-methyl-4-phenyl-1,2,3,4-tetrahydrochrysene
CID 174464561
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
(2S)-6-chloro-2-(4-chlorophenyl)-2,3-dihydroinden-1-one
CID 125481365
2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
CID 174834184
5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole
CID 174552424

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one?
The IUPAC name of 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one (CID 174321766) is 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one is O=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one?
The InChIKey is OJRMAPKWLFXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO/c25-18-9-5-16(6-10-18)23-13-17-8-12-20-19-4-2-1-3-15(19)7-11-21(20)22(17)14-24(23)26/h1-12,23H,13-14H2.
What are the key properties of 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one?
2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one has a molecular weight of 356.85 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one is sourced from PubChem (CID 174321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).