(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid

C19H15NO5 — CID 24738421

IUPAC(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid
SMILESCc1cccc2c1OC(c1ccccc1)C(=O)N2C(=O)/C=C/C(=O)O
InChIInChI=1S/C19H15NO5/c1-12-6-5-9-14-17(12)25-18(13-7-3-2-4-8-13)19(24)20(14)15(21)10-11-16(22)23/h2-11,18H,1H3,(H,22,23)/b11-10+
InChIKeyOIZTXSYQCPTFRR-ZHACJKMWSA-N
MW337.33 g/mol
LogP2.63
Rot. Bonds3

About (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid

(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid (PubChem CID 24738421) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid
PubChem CID24738421
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid
SMILESCc1cccc2c1OC(c1ccccc1)C(=O)N2C(=O)/C=C/C(=O)O
InChIInChI=1S/C19H15NO5/c1-12-6-5-9-14-17(12)25-18(13-7-3-2-4-8-13)19(24)20(14)15(21)10-11-16(22)23/h2-11,18H,1H3,(H,22,23)/b11-10+
InChIKeyOIZTXSYQCPTFRR-ZHACJKMWSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid (CID 24738421) is (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid is Cc1cccc2c1OC(c1ccccc1)C(=O)N2C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is OIZTXSYQCPTFRR-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12-6-5-9-14-17(12)25-18(13-7-3-2-4-8-13)19(24)20(14)15(21)10-11-16(22)23/h2-11,18H,1H3,(H,22,23)/b11-10+.
What are the key properties of (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid?
(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 24738421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).