7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one

C22H11F5O3 — CID 44963468

IUPAC7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H11F5O3/c23-17-15(18(24)20(26)21(27)19(17)25)10-29-13-7-6-12-8-14(11-4-2-1-3-5-11)22(28)30-16(12)9-13/h1-9H,10H2
InChIKeyLKDGMWDMLOYNES-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.73
Rot. Bonds4

About 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one

7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one (PubChem CID 44963468) has the molecular formula C22H11F5O3 and a molecular weight of 418.32 g/mol. Its IUPAC name is 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
PubChem CID44963468
Molecular FormulaC22H11F5O3
Molecular Weight418.32 g/mol
Exact Mass418.06
IUPAC Name7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H11F5O3/c23-17-15(18(24)20(26)21(27)19(17)25)10-29-13-7-6-12-8-14(11-4-2-1-3-5-11)22(28)30-16(12)9-13/h1-9H,10H2
InChIKeyLKDGMWDMLOYNES-UHFFFAOYSA-N
XLogP5.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-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

7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062848
3-phenyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062832
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
6-[2-hydroxy-3-(2-oxo-3-phenylchromen-6-yl)oxypropoxy]-3-phenylchromen-2-one
CID 146412107
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
CID 2064308
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
7-[(2,6-difluorophenyl)methoxy]-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one
CID 4967566

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one?
The IUPAC name of 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one (CID 44963468) is 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one.
What is the SMILES notation for 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one?
The canonical SMILES for 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one is O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccc1.
What is the InChIKey of 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one?
The InChIKey is LKDGMWDMLOYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5O3/c23-17-15(18(24)20(26)21(27)19(17)25)10-29-13-7-6-12-8-14(11-4-2-1-3-5-11)22(28)30-16(12)9-13/h1-9H,10H2.
What are the key properties of 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one?
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one has a molecular weight of 418.32 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one is sourced from PubChem (CID 44963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).