(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C23H18Cl2F2N2O4 — CID 159894981

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H10Cl2FNO3.C8H8FNO/c16-10-5-8(6-11(17)14(10)20)15(21)19-3-4-22-13-2-1-9(18)7-12(13)19;9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5-7,20H,3-4H2;1-2,5,10H,3-4H2
InChIKeyNVFOIRQAVKEVRZ-UHFFFAOYSA-N
MW495.31 g/mol
LogP5.51
Rot. Bonds1

About (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine

(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 159894981) has the molecular formula C23H18Cl2F2N2O4 and a molecular weight of 495.31 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID159894981
Molecular FormulaC23H18Cl2F2N2O4
Molecular Weight495.31 g/mol
Exact Mass494.06
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H10Cl2FNO3.C8H8FNO/c16-10-5-8(6-11(17)14(10)20)15(21)19-3-4-22-13-2-1-9(18)7-12(13)19;9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5-7,20H,3-4H2;1-2,5,10H,3-4H2
InChIKeyNVFOIRQAVKEVRZ-UHFFFAOYSA-N
XLogP5.51
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.31
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 159894981) is (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1ccc2c(c1)NCCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(F)cc21.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NVFOIRQAVKEVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FNO3.C8H8FNO/c16-10-5-8(6-11(17)14(10)20)15(21)19-3-4-22-13-2-1-9(18)7-12(13)19;9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5-7,20H,3-4H2;1-2,5,10H,3-4H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 495.31 g/mol, XLogP of 5.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 159894981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).