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

C22H23NO5 — CID 7638176

IUPAC6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCOc1c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cccc1OCC
InChIInChI=1S/C22H23NO5/c1-3-12-27-22-15(6-5-7-20(22)26-4-2)8-10-18(24)16-9-11-19-17(13-16)23-21(25)14-28-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,25)/b10-8+
InChIKeyVYZXFFMPNYZTJW-CSKARUKUSA-N
MW381.43 g/mol
LogP4.10
Rot. Bonds8

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

6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7638176) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7638176
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCOc1c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cccc1OCC
InChIInChI=1S/C22H23NO5/c1-3-12-27-22-15(6-5-7-20(22)26-4-2)8-10-18(24)16-9-11-19-17(13-16)23-21(25)14-28-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,25)/b10-8+
InChIKeyVYZXFFMPNYZTJW-CSKARUKUSA-N
XLogP4.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.10
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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Related Compounds

6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
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)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34039399
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434
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
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 50966571
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
CID 69217463

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7638176) is 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is CCCOc1c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cccc1OCC.
What is the InChIKey of 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VYZXFFMPNYZTJW-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-12-27-22-15(6-5-7-20(22)26-4-2)8-10-18(24)16-9-11-19-17(13-16)23-21(25)14-28-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,25)/b10-8+.
What are the key properties of 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 381.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).