3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

C19H13ClO4 — CID 10831062

IUPAC3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESO=C(c1ccccc1)C1COc2c(c(=O)oc3ccc(Cl)cc23)C1
InChIInChI=1S/C19H13ClO4/c20-13-6-7-16-14(9-13)18-15(19(22)24-16)8-12(10-23-18)17(21)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2
InChIKeyLSPDBRRIJNNPMX-UHFFFAOYSA-N
MW340.76 g/mol
LogP3.88
Rot. Bonds2

About 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (PubChem CID 10831062) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
PubChem CID10831062
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESO=C(c1ccccc1)C1COc2c(c(=O)oc3ccc(Cl)cc23)C1
InChIInChI=1S/C19H13ClO4/c20-13-6-7-16-14(9-13)18-15(19(22)24-16)8-12(10-23-18)17(21)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2
InChIKeyLSPDBRRIJNNPMX-UHFFFAOYSA-N
XLogP3.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
3-benzamido-5-chloro-1-benzofuran-2-carboxamide
CID 19661939
3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde
CID 176698333
(2S,3R)-8-chloro-2,3-diphenyl-3,4-dihydro-2H-pyrano[3,2-b]chromen-10-one
CID 177450513
(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
CID 15417282
3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
CID 159764856
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
CID 169127218
CID 169127218
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (CID 10831062) is 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is O=C(c1ccccc1)C1COc2c(c(=O)oc3ccc(Cl)cc23)C1.
What is the InChIKey of 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The InChIKey is LSPDBRRIJNNPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4/c20-13-6-7-16-14(9-13)18-15(19(22)24-16)8-12(10-23-18)17(21)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2.
What are the key properties of 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one has a molecular weight of 340.76 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 10831062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).