7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one

C18H15NO4 — CID 54472714

IUPAC7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)NOc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21
InChIInChI=1S/C18H15NO4/c1-11-15-8-5-13(10-17(15)23-19-18(11)22)16(21)9-4-12-2-6-14(20)7-3-12/h2-11,20H,1H3,(H,19,22)
InChIKeyXJKWJFJFXYFDGR-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.82
Rot. Bonds3

About 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one

7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one (PubChem CID 54472714) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
PubChem CID54472714
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)NOc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21
InChIInChI=1S/C18H15NO4/c1-11-15-8-5-13(10-17(15)23-19-18(11)22)16(21)9-4-12-2-6-14(20)7-3-12/h2-11,20H,1H3,(H,19,22)
InChIKeyXJKWJFJFXYFDGR-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one
CID 19801726
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519172
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one
CID 57164148
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 92966641
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(E)-3-(4-hydroxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
CID 27111136
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959177
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one?
The IUPAC name of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one (CID 54472714) is 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one is CC1C(=O)NOc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21.
What is the InChIKey of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one?
The InChIKey is XJKWJFJFXYFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-15-8-5-13(10-17(15)23-19-18(11)22)16(21)9-4-12-2-6-14(20)7-3-12/h2-11,20H,1H3,(H,19,22).
What are the key properties of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one?
7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one has a molecular weight of 309.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 54472714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).