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

C25H24Cl2N2O4 — CID 159195894

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C16H13Cl2NO3.C9H11NO/c1-9-2-3-14-13(6-9)19(4-5-22-14)16(21)10-7-11(17)15(20)12(18)8-10;1-7-2-3-9-8(6-7)10-4-5-11-9/h2-3,6-8,20H,4-5H2,1H3;2-3,6,10H,4-5H2,1H3
InChIKeyKOQSSXVNZATLHQ-UHFFFAOYSA-N
MW487.38 g/mol
LogP5.85
Rot. Bonds1

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

(3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 159195894) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID159195894
Molecular FormulaC25H24Cl2N2O4
Molecular Weight487.38 g/mol
Exact Mass486.11
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C16H13Cl2NO3.C9H11NO/c1-9-2-3-14-13(6-9)19(4-5-22-14)16(21)10-7-11(17)15(20)12(18)8-10;1-7-2-3-9-8(6-7)10-4-5-11-9/h2-3,6-8,20H,4-5H2,1H3;2-3,6,10H,4-5H2,1H3
InChIKeyKOQSSXVNZATLHQ-UHFFFAOYSA-N
XLogP5.85
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 159195894) is (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.Cc1ccc2c(c1)NCCO2.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KOQSSXVNZATLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3.C9H11NO/c1-9-2-3-14-13(6-9)19(4-5-22-14)16(21)10-7-11(17)15(20)12(18)8-10;1-7-2-3-9-8(6-7)10-4-5-11-9/h2-3,6-8,20H,4-5H2,1H3;2-3,6,10H,4-5H2,1H3.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(3,5-dichloro-4-hydroxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 487.38 g/mol, XLogP of 5.85, 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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 159195894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).