2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one

C24H13BrClFO3 — CID 132968828

IUPAC2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1C(c1c(F)cccc1Cl)C=C(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H13BrClFO3/c25-14-10-8-13(9-11-14)20-12-16(21-17(26)5-3-6-18(21)27)22-23(29-20)15-4-1-2-7-19(15)30-24(22)28/h1-12,16H
InChIKeyWDXPBXZSOGILEX-UHFFFAOYSA-N
MW483.72 g/mol
LogP6.91
Rot. Bonds2

About 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one

2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 132968828) has the molecular formula C24H13BrClFO3 and a molecular weight of 483.72 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID132968828
Molecular FormulaC24H13BrClFO3
Molecular Weight483.72 g/mol
Exact Mass481.97
IUPAC Name2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1C(c1c(F)cccc1Cl)C=C(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H13BrClFO3/c25-14-10-8-13(9-11-14)20-12-16(21-17(26)5-3-6-18(21)27)22-23(29-20)15-4-1-2-7-19(15)30-24(22)28/h1-12,16H
InChIKeyWDXPBXZSOGILEX-UHFFFAOYSA-N
XLogP6.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one (CID 132968828) is 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one is O=c1oc2ccccc2c2c1C(c1c(F)cccc1Cl)C=C(c1ccc(Br)cc1)O2.
What is the InChIKey of 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is WDXPBXZSOGILEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClFO3/c25-14-10-8-13(9-11-14)20-12-16(21-17(26)5-3-6-18(21)27)22-23(29-20)15-4-1-2-7-19(15)30-24(22)28/h1-12,16H.
What are the key properties of 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 483.72 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2-chloro-6-fluorophenyl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 132968828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).