(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid

C16H17NO5 — CID 82155925

IUPAC(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
SMILESC=CCN1C(=O)COc2c(OCC)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C16H17NO5/c1-3-7-17-12-8-11(5-6-15(19)20)9-13(21-4-2)16(12)22-10-14(17)18/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b6-5+
InChIKeyIXICPVGUAOKADR-AATRIKPKSA-N
MW303.31 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid

(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid (PubChem CID 82155925) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
PubChem CID82155925
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
SMILESC=CCN1C(=O)COc2c(OCC)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C16H17NO5/c1-3-7-17-12-8-11(5-6-15(19)20)9-13(21-4-2)16(12)22-10-14(17)18/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b6-5+
InChIKeyIXICPVGUAOKADR-AATRIKPKSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82156069
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937
N-(2-ethoxyphenyl)-2-[1-oxo-1-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)propan-2-yl]sulfonylacetamide
CID 23408625
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid (CID 82155925) is (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid is C=CCN1C(=O)COc2c(OCC)cc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The InChIKey is IXICPVGUAOKADR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-7-17-12-8-11(5-6-15(19)20)9-13(21-4-2)16(12)22-10-14(17)18/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid?
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 82155925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).