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

C21H15NO3 — CID 7638104

IUPAC6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3cccc4ccccc34)cc2N1
InChIInChI=1S/C21H15NO3/c23-19(16-9-11-20-18(12-16)22-21(24)13-25-20)10-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-12H,13H2,(H,22,24)/b10-8+
InChIKeyCQVXPDBCSJTOQK-CSKARUKUSA-N
MW329.36 g/mol
LogP4.07
Rot. Bonds3

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

6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7638104) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7638104
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3cccc4ccccc34)cc2N1
InChIInChI=1S/C21H15NO3/c23-19(16-9-11-20-18(12-16)22-21(24)13-25-20)10-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-12H,13H2,(H,22,24)/b10-8+
InChIKeyCQVXPDBCSJTOQK-CSKARUKUSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.07
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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Related Compounds

6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638145
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638189
(E)-1-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7946173
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
(E)-1-(4-iodophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 6045199
2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
CID 91652400
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2108759
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7638104) is 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)/C=C/c3cccc4ccccc34)cc2N1.
What is the InChIKey of 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CQVXPDBCSJTOQK-CSKARUKUSA-N. The full InChI is InChI=1S/C21H15NO3/c23-19(16-9-11-20-18(12-16)22-21(24)13-25-20)10-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-12H,13H2,(H,22,24)/b10-8+.
What are the key properties of 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 329.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7638104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).