2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one

C16H14ClNO3 — CID 82229236

IUPAC2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(Cc2cccc(Cl)c2)Oc2cc(O)ccc21
InChIInChI=1S/C16H14ClNO3/c1-18-13-6-5-12(19)9-14(13)21-15(16(18)20)8-10-3-2-4-11(17)7-10/h2-7,9,15,19H,8H2,1H3
InChIKeyLQAYJEWVSSUZFK-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.01
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one

2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82229236) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
PubChem CID82229236
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(Cc2cccc(Cl)c2)Oc2cc(O)ccc21
InChIInChI=1S/C16H14ClNO3/c1-18-13-6-5-12(19)9-14(13)21-15(16(18)20)8-10-3-2-4-11(17)7-10/h2-7,9,15,19H,8H2,1H3
InChIKeyLQAYJEWVSSUZFK-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82229366
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
6-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229249
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82229052
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229345
7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82229281
4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229156
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one (CID 82229236) is 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(Cc2cccc(Cl)c2)Oc2cc(O)ccc21.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is LQAYJEWVSSUZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-18-13-6-5-12(19)9-14(13)21-15(16(18)20)8-10-3-2-4-11(17)7-10/h2-7,9,15,19H,8H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one?
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 303.75 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).