6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one

C16H14ClNO3 — CID 61084415

IUPAC6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-12-5-2-10(3-6-12)16(17)11-4-7-14-13(8-11)18-15(19)9-21-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyZRWPHIHRRQMVOU-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.35
Rot. Bonds3

About 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61084415) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID61084415
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-12-5-2-10(3-6-12)16(17)11-4-7-14-13(8-11)18-15(19)9-21-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyZRWPHIHRRQMVOU-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 61084415) is 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C(Cl)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZRWPHIHRRQMVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-12-5-2-10(3-6-12)16(17)11-4-7-14-13(8-11)18-15(19)9-21-14/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 303.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61084415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).