8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one

C19H17NO5 — CID 91973514

IUPAC8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)/C=C/c2cc3c(c(OC)c2)OCC(=O)N3)cc1
InChIInChI=1S/C19H17NO5/c1-23-14-6-4-13(5-7-14)16(21)8-3-12-9-15-19(17(10-12)24-2)25-11-18(22)20-15/h3-10H,11H2,1-2H3,(H,20,22)/b8-3+
InChIKeyLERZILDGTGAMIX-FPYGCLRLSA-N
MW339.35 g/mol
LogP2.93
Rot. Bonds5

About 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one

8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one (PubChem CID 91973514) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one
PubChem CID91973514
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)/C=C/c2cc3c(c(OC)c2)OCC(=O)N3)cc1
InChIInChI=1S/C19H17NO5/c1-23-14-6-4-13(5-7-14)16(21)8-3-12-9-15-19(17(10-12)24-2)25-11-18(22)20-15/h3-10H,11H2,1-2H3,(H,20,22)/b8-3+
InChIKeyLERZILDGTGAMIX-FPYGCLRLSA-N
XLogP2.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one (CID 91973514) is 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C(=O)/C=C/c2cc3c(c(OC)c2)OCC(=O)N3)cc1.
What is the InChIKey of 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LERZILDGTGAMIX-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-14-6-4-13(5-7-14)16(21)8-3-12-9-15-19(17(10-12)24-2)25-11-18(22)20-15/h3-10H,11H2,1-2H3,(H,20,22)/b8-3+.
What are the key properties of 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one?
8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 339.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91973514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).