2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid

C19H17NO4 — CID 175314972

IUPAC2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)N1C(=O)COc2cccc(C)c21
InChIInChI=1S/C19H17NO4/c1-12-7-6-10-15-17(12)20(16(21)11-24-15)18(13(2)19(22)23)14-8-4-3-5-9-14/h3-10,18H,2,11H2,1H3,(H,22,23)
InChIKeyXHYCAVXLRYZFSW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.10
Rot. Bonds4

About 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid

2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid (PubChem CID 175314972) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid
PubChem CID175314972
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)N1C(=O)COc2cccc(C)c21
InChIInChI=1S/C19H17NO4/c1-12-7-6-10-15-17(12)20(16(21)11-24-15)18(13(2)19(22)23)14-8-4-3-5-9-14/h3-10,18H,2,11H2,1H3,(H,22,23)
InChIKeyXHYCAVXLRYZFSW-UHFFFAOYSA-N
XLogP3.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid (CID 175314972) is 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid is C=C(C(=O)O)C(c1ccccc1)N1C(=O)COc2cccc(C)c21.
What is the InChIKey of 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid?
The InChIKey is XHYCAVXLRYZFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-7-6-10-15-17(12)20(16(21)11-24-15)18(13(2)19(22)23)14-8-4-3-5-9-14/h3-10,18H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid?
2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-oxo-1,4-benzoxazin-4-yl)-phenylmethyl]prop-2-enoic acid is sourced from PubChem (CID 175314972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).