4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one

C21H17NO5 — CID 52919175

IUPAC4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C21H17NO5/c1-3-12-26-18-10-8-15(13-19(18)25-2)9-11-20(23)22-16-6-4-5-7-17(16)27-14-21(22)24/h1,4-11,13H,12,14H2,2H3/b11-9+
InChIKeyCLVJTTTWLUQBQC-PKNBQFBNSA-N
MW363.37 g/mol
LogP2.67
Rot. Bonds5

About 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one

4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one (PubChem CID 52919175) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
PubChem CID52919175
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C21H17NO5/c1-3-12-26-18-10-8-15(13-19(18)25-2)9-11-20(23)22-16-6-4-5-7-17(16)27-14-21(22)24/h1,4-11,13H,12,14H2,2H3/b11-9+
InChIKeyCLVJTTTWLUQBQC-PKNBQFBNSA-N
XLogP2.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 75953931
1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 135290459
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
CID 146373903
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one (CID 52919175) is 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one is C#CCOc1ccc(/C=C/C(=O)N2C(=O)COc3ccccc32)cc1OC.
What is the InChIKey of 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one?
The InChIKey is CLVJTTTWLUQBQC-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H17NO5/c1-3-12-26-18-10-8-15(13-19(18)25-2)9-11-20(23)22-16-6-4-5-7-17(16)27-14-21(22)24/h1,4-11,13H,12,14H2,2H3/b11-9+.
What are the key properties of 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one?
4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one has a molecular weight of 363.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 52919175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).