3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one

C17H13NO3 — CID 705110

IUPAC3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(C=C(O)c3ccccc3)nc2c1
InChIInChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyYJCWVVMSKZPPEW-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.55
Rot. Bonds2

About 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one

3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one (PubChem CID 705110) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
PubChem CID705110
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(C=C(O)c3ccccc3)nc2c1
InChIInChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyYJCWVVMSKZPPEW-UHFFFAOYSA-N
XLogP3.55
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 136882685
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
2-(2,2-diphenylethenyl)-5-methyl-1,3-benzoxazole
CID 122223407
6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135469993
3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 135408468
2-[3-(2-hydroxy-2-phenylethenyl)quinoxalin-2-yl]-1-phenylethenol
CID 507219
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one (CID 705110) is 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one is Cc1ccc2oc(=O)c(C=C(O)c3ccccc3)nc2c1.
What is the InChIKey of 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is YJCWVVMSKZPPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3.
What are the key properties of 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one?
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 279.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 705110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).