(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C16H13Cl2NO4 — CID 11631719

IUPAC(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21
InChIInChI=1S/C16H13Cl2NO4/c17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h1-2,5-7,20-21H,3-4,8H2
InChIKeyVEWZKMNAAYHYNS-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.23
Rot. Bonds2

About (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 11631719) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID11631719
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21
InChIInChI=1S/C16H13Cl2NO4/c17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h1-2,5-7,20-21H,3-4,8H2
InChIKeyVEWZKMNAAYHYNS-UHFFFAOYSA-N
XLogP3.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 11631719) is (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is VEWZKMNAAYHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h1-2,5-7,20-21H,3-4,8H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 354.19 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 11631719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).