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

C23H13F5O4 — CID 2038118

IUPAC3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
SMILESCOc1ccccc1-c1coc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C23H13F5O4/c1-30-16-5-3-2-4-12(16)14-9-32-17-8-11(6-7-13(17)23(14)29)31-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3
InChIKeyYBBYJSJJNWEVQW-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.74
Rot. Bonds5

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

3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one (PubChem CID 2038118) has the molecular formula C23H13F5O4 and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
PubChem CID2038118
Molecular FormulaC23H13F5O4
Molecular Weight448.34 g/mol
Exact Mass448.07
IUPAC Name3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
SMILESCOc1ccccc1-c1coc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C23H13F5O4/c1-30-16-5-3-2-4-12(16)14-9-32-17-8-11(6-7-13(17)23(14)29)31-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3
InChIKeyYBBYJSJJNWEVQW-UHFFFAOYSA-N
XLogP5.74
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 4672101
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
7-[(2-methoxyphenyl)methoxy]-3-(4-nitrophenyl)chromen-4-one
CID 2196952
7-[(4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 1182864
3-[2-[4,5-dimethoxy-2-(7-methoxy-4-oxochromen-3-yl)phenyl]-4-hydroxy-5-methoxyphenyl]-7-methoxychromen-4-one
CID 102347784
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 55598116

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one (CID 2038118) is 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one is COc1ccccc1-c1coc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one?
The InChIKey is YBBYJSJJNWEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5O4/c1-30-16-5-3-2-4-12(16)14-9-32-17-8-11(6-7-13(17)23(14)29)31-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one?
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one has a molecular weight of 448.34 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one is sourced from PubChem (CID 2038118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).