1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C19H19NO4 — CID 67087721

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C19H19NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-10,13H,11-12H2,1-2H3
InChIKeyNDTIWZSSFKRLCF-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.14
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 67087721) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID67087721
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C19H19NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-10,13H,11-12H2,1-2H3
InChIKeyNDTIWZSSFKRLCF-UHFFFAOYSA-N
XLogP3.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521341
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945998
1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 139666425
4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 52919175
4-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 75953931

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 67087721) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCOc3ccccc32)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NDTIWZSSFKRLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 325.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67087721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).