6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one

C17H12ClNO4 — CID 135451186

IUPAC6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCOc1ccc(/C(O)=C/c2nc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H12ClNO4/c1-22-12-5-2-10(3-6-12)15(20)9-14-17(21)23-16-7-4-11(18)8-13(16)19-14/h2-9,20H,1H3/b15-9-
InChIKeyDMKGUKPOJNDTHC-DHDCSXOGSA-N
MW329.74 g/mol
LogP3.91
Rot. Bonds3

About 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one

6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135451186) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135451186
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCOc1ccc(/C(O)=C/c2nc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H12ClNO4/c1-22-12-5-2-10(3-6-12)15(20)9-14-17(21)23-16-7-4-11(18)8-13(16)19-14/h2-9,20H,1H3/b15-9-
InChIKeyDMKGUKPOJNDTHC-DHDCSXOGSA-N
XLogP3.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135469993
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
3-amino-6-chloro-1,4-benzoxazin-2-one
CID 15309009
(Z)-1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 135996985
1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 136755171
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one (CID 135451186) is 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one is COc1ccc(/C(O)=C/c2nc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is DMKGUKPOJNDTHC-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-22-12-5-2-10(3-6-12)15(20)9-14-17(21)23-16-7-4-11(18)8-13(16)19-14/h2-9,20H,1H3/b15-9-.
What are the key properties of 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 329.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135451186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).