2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one

C27H22ClFO — CID 174817303

IUPAC2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one
SMILESCC(C)C1Cc2c(ccc3c2CC(=O)c2ccccc2-3)C=C1c1cccc(Cl)c1F
InChIInChI=1S/C27H22ClFO/c1-15(2)21-13-22-16(12-23(21)20-8-5-9-25(28)27(20)29)10-11-18-17-6-3-4-7-19(17)26(30)14-24(18)22/h3-12,15,21H,13-14H2,1-2H3
InChIKeyGDZMHFUIIALYLJ-UHFFFAOYSA-N
MW416.92 g/mol
LogP7.25
Rot. Bonds2

About 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one

2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one (PubChem CID 174817303) has the molecular formula C27H22ClFO and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one
PubChem CID174817303
Molecular FormulaC27H22ClFO
Molecular Weight416.92 g/mol
Exact Mass416.13
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one
SMILESCC(C)C1Cc2c(ccc3c2CC(=O)c2ccccc2-3)C=C1c1cccc(Cl)c1F
InChIInChI=1S/C27H22ClFO/c1-15(2)21-13-22-16(12-23(21)20-8-5-9-25(28)27(20)29)10-11-18-17-6-3-4-7-19(17)26(30)14-24(18)22/h3-12,15,21H,13-14H2,1-2H3
InChIKeyGDZMHFUIIALYLJ-UHFFFAOYSA-N
XLogP7.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one (CID 174817303) is 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one is CC(C)C1Cc2c(ccc3c2CC(=O)c2ccccc2-3)C=C1c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one?
The InChIKey is GDZMHFUIIALYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFO/c1-15(2)21-13-22-16(12-23(21)20-8-5-9-25(28)27(20)29)10-11-18-17-6-3-4-7-19(17)26(30)14-24(18)22/h3-12,15,21H,13-14H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one?
2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one has a molecular weight of 416.92 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-propan-2-yl-4,5-dihydro-3H-chrysen-6-one is sourced from PubChem (CID 174817303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).