[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate

C18H13NO4 — CID 92955813

IUPAC[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C\c1nc(=O)c2ccccc2o1
InChIInChI=1S/C18H13NO4/c1-12(20)22-15-8-4-2-6-13(15)10-11-17-19-18(21)14-7-3-5-9-16(14)23-17/h2-11H,1H3/b11-10-
InChIKeyOXSCGCBDDLJMPL-KHPPLWFESA-N
MW307.31 g/mol
LogP3.28
Rot. Bonds3

About [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate

[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate (PubChem CID 92955813) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
PubChem CID92955813
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C\c1nc(=O)c2ccccc2o1
InChIInChI=1S/C18H13NO4/c1-12(20)22-15-8-4-2-6-13(15)10-11-17-19-18(21)14-7-3-5-9-16(14)23-17/h2-11H,1H3/b11-10-
InChIKeyOXSCGCBDDLJMPL-KHPPLWFESA-N
XLogP3.28
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 3122852
2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 4885938
2-[2-(5-methylfuran-2-yl)ethenyl]-1,3-benzoxazin-4-one
CID 4891351
dibenzofuran-1-yl acetate
CID 14227245
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
2-(2-thiophen-2-ylethenyl)-1,3-benzoxazin-4-one
CID 4888492
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid
CID 73242600
[2-[(E)-2-bis(trimethylsilyloxy)phosphorylethenyl]phenyl] acetate
CID 67350760
(2-oxochromen-5-yl) acetate
CID 12853206
[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate
CID 142097998
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 175221703
CID 89138557
CID 89138557

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate (CID 92955813) is [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C\c1nc(=O)c2ccccc2o1.
What is the InChIKey of [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate?
The InChIKey is OXSCGCBDDLJMPL-KHPPLWFESA-N. The full InChI is InChI=1S/C18H13NO4/c1-12(20)22-15-8-4-2-6-13(15)10-11-17-19-18(21)14-7-3-5-9-16(14)23-17/h2-11H,1H3/b11-10-.
What are the key properties of [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate?
[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate has a molecular weight of 307.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 92955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).