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

C18H13NO4 — CID 57164148

IUPAC7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one
SMILESCc1nc(=O)oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc12
InChIInChI=1S/C18H13NO4/c1-11-15-8-5-13(10-17(15)23-18(22)19-11)16(21)9-4-12-2-6-14(20)7-3-12/h2-10,20H,1H3
InChIKeyWAHRDZVYDWORHL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.10
Rot. Bonds3

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

7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one (PubChem CID 57164148) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one
PubChem CID57164148
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one
SMILESCc1nc(=O)oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc12
InChIInChI=1S/C18H13NO4/c1-11-15-8-5-13(10-17(15)23-18(22)19-11)16(21)9-4-12-2-6-14(20)7-3-12/h2-10,20H,1H3
InChIKeyWAHRDZVYDWORHL-UHFFFAOYSA-N
XLogP3.10
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
(E)-3-(4-hydroxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
CID 27111136
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
CID 54472714
1-(4-hydroxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 2840008
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 72707590

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one?
The IUPAC name of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one (CID 57164148) is 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one.
What is the SMILES notation for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one?
The canonical SMILES for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one is Cc1nc(=O)oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc12.
What is the InChIKey of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one?
The InChIKey is WAHRDZVYDWORHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11-15-8-5-13(10-17(15)23-18(22)19-11)16(21)9-4-12-2-6-14(20)7-3-12/h2-10,20H,1H3.
What are the key properties of 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one?
7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-1,3-benzoxazin-2-one is sourced from PubChem (CID 57164148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).