2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one

C15H10F2O4 — CID 167659891

IUPAC2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one
SMILESCC(F)(F)c1cc2c(cc1O)oc(=O)c1cc(O)ccc12
InChIInChI=1S/C15H10F2O4/c1-15(16,17)11-5-9-8-3-2-7(18)4-10(8)14(20)21-13(9)6-12(11)19/h2-6,18-19H,1H3
InChIKeyVXMSPDDFTIMWJI-UHFFFAOYSA-N
MW292.24 g/mol
LogP3.47
Rot. Bonds1

About 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one

2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one (PubChem CID 167659891) has the molecular formula C15H10F2O4 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one
PubChem CID167659891
Molecular FormulaC15H10F2O4
Molecular Weight292.24 g/mol
Exact Mass292.05
IUPAC Name2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one
SMILESCC(F)(F)c1cc2c(cc1O)oc(=O)c1cc(O)ccc12
InChIInChI=1S/C15H10F2O4/c1-15(16,17)11-5-9-8-3-2-7(18)4-10(8)14(20)21-13(9)6-12(11)19/h2-6,18-19H,1H3
InChIKeyVXMSPDDFTIMWJI-UHFFFAOYSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3,8-dihydroxy-6-oxobenzo[c]chromen-9-yl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 11510769
8-hydroxy-3-nitrosobenzo[c]chromen-6-one
CID 144622401
CID 153050234
CID 153050234
2-chloro-3-hydroxy-8-methylbenzo[c]chromen-6-one
CID 167609389
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
9-fluoro-8-(1-fluoroethyl)-3-hydroxybenzo[c]chromen-6-one
CID 167675940
4-hydroxy-8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
CID 143335534
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
2-(dimethylamino)-N-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 164598121
3-hydroxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 11999160
6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
CID 122227213

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one?
The IUPAC name of 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one (CID 167659891) is 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one?
The canonical SMILES for 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one is CC(F)(F)c1cc2c(cc1O)oc(=O)c1cc(O)ccc12.
What is the InChIKey of 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one?
The InChIKey is VXMSPDDFTIMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O4/c1-15(16,17)11-5-9-8-3-2-7(18)4-10(8)14(20)21-13(9)6-12(11)19/h2-6,18-19H,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one?
2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one has a molecular weight of 292.24 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 167659891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).