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

C25H17FO4 — CID 10938218

IUPAC2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCOc1ccc(C2C=C(c3ccc(F)cc3)Oc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C25H17FO4/c1-28-18-12-8-15(9-13-18)20-14-22(16-6-10-17(26)11-7-16)29-24-19-4-2-3-5-21(19)30-25(27)23(20)24/h2-14,20H,1H3
InChIKeyNJPKHDSEAALQCQ-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.51
Rot. Bonds3

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

2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 10938218) has the molecular formula C25H17FO4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID10938218
Molecular FormulaC25H17FO4
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC Name2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCOc1ccc(C2C=C(c3ccc(F)cc3)Oc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C25H17FO4/c1-28-18-12-8-15(9-13-18)20-14-22(16-6-10-17(26)11-7-16)29-24-19-4-2-3-5-21(19)30-25(27)23(20)24/h2-14,20H,1H3
InChIKeyNJPKHDSEAALQCQ-UHFFFAOYSA-N
XLogP5.51
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one (CID 10938218) is 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one is COc1ccc(C2C=C(c3ccc(F)cc3)Oc3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is NJPKHDSEAALQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FO4/c1-28-18-12-8-15(9-13-18)20-14-22(16-6-10-17(26)11-7-16)29-24-19-4-2-3-5-21(19)30-25(27)23(20)24/h2-14,20H,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 400.41 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 10938218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).