6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C24H19NO4 — CID 7503875

IUPAC6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2N1
InChIInChI=1S/C24H19NO4/c26-22(19-9-13-23-21(14-19)25-24(27)16-29-23)12-8-17-6-10-20(11-7-17)28-15-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,25,27)/b12-8+
InChIKeyMYCIIZSJEOFCFU-XYOKQWHBSA-N
MW385.42 g/mol
LogP4.49
Rot. Bonds6

About 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7503875) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7503875
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2N1
InChIInChI=1S/C24H19NO4/c26-22(19-9-13-23-21(14-19)25-24(27)16-29-23)12-8-17-6-10-20(11-7-17)28-15-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,25,27)/b12-8+
InChIKeyMYCIIZSJEOFCFU-XYOKQWHBSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.49
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 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7503875) is 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2N1.
What is the InChIKey of 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MYCIIZSJEOFCFU-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H19NO4/c26-22(19-9-13-23-21(14-19)25-24(27)16-29-23)12-8-17-6-10-20(11-7-17)28-15-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,25,27)/b12-8+.
What are the key properties of 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 385.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7503875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).