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

C16H13Cl2NO3 — CID 11688647

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-9-8-22-14-5-3-2-4-13(14)19(9)16(21)10-6-11(17)15(20)12(18)7-10/h2-7,9,20H,8H2,1H3
InChIKeyOBSGKFBOFAAZGJ-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.13
Rot. Bonds1

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

(3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 11688647) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID11688647
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-9-8-22-14-5-3-2-4-13(14)19(9)16(21)10-6-11(17)15(20)12(18)7-10/h2-7,9,20H,8H2,1H3
InChIKeyOBSGKFBOFAAZGJ-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 11688647) is (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC1COc2ccccc2N1C(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is OBSGKFBOFAAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-9-8-22-14-5-3-2-4-13(14)19(9)16(21)10-6-11(17)15(20)12(18)7-10/h2-7,9,20H,8H2,1H3.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 338.19 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 11688647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).