2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

C19H13ClO3 — CID 45258009

IUPAC2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Cl)cc1)O2
InChIInChI=1S/C19H13ClO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2
InChIKeyLPAFRGZQLNDMEY-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.37
Rot. Bonds1

About 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 45258009) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID45258009
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Cl)cc1)O2
InChIInChI=1S/C19H13ClO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2
InChIKeyLPAFRGZQLNDMEY-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 45258009) is 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is O=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Cl)cc1)O2.
What is the InChIKey of 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is LPAFRGZQLNDMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2.
What are the key properties of 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 324.76 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 45258009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).