2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C24H16Cl2FNO4 — CID 162640914

IUPAC2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(Cc1cccc(F)c1)C3
InChIInChI=1S/C24H16Cl2FNO4/c25-18-6-4-14(9-19(18)26)23-22(30)21(29)16-5-7-20-17(24(16)32-23)11-28(12-31-20)10-13-2-1-3-15(27)8-13/h1-9,30H,10-12H2
InChIKeyYHKREPOFPNSZAL-UHFFFAOYSA-N
MW472.30 g/mol
LogP5.96
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 162640914) has the molecular formula C24H16Cl2FNO4 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID162640914
Molecular FormulaC24H16Cl2FNO4
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(Cc1cccc(F)c1)C3
InChIInChI=1S/C24H16Cl2FNO4/c25-18-6-4-14(9-19(18)26)23-22(30)21(29)16-5-7-20-17(24(16)32-23)11-28(12-31-20)10-13-2-1-3-15(27)8-13/h1-9,30H,10-12H2
InChIKeyYHKREPOFPNSZAL-UHFFFAOYSA-N
XLogP5.96
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.30
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 162640914) is 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(Cc1cccc(F)c1)C3.
What is the InChIKey of 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is YHKREPOFPNSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FNO4/c25-18-6-4-14(9-19(18)26)23-22(30)21(29)16-5-7-20-17(24(16)32-23)11-28(12-31-20)10-13-2-1-3-15(27)8-13/h1-9,30H,10-12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 472.30 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 162640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).