1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one

C19H15NO6 — CID 4797263

IUPAC1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc3ccccc3o2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H15NO6/c1-24-18-9-12(14(20(22)23)11-19(18)25-2)7-8-15(21)17-10-13-5-3-4-6-16(13)26-17/h3-11H,1-2H3
InChIKeyAIDXNBUAKBXOMV-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.25
Rot. Bonds6

About 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one

1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (PubChem CID 4797263) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
PubChem CID4797263
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc3ccccc3o2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H15NO6/c1-24-18-9-12(14(20(22)23)11-19(18)25-2)7-8-15(21)17-10-13-5-3-4-6-16(13)26-17/h3-11H,1-2H3
InChIKeyAIDXNBUAKBXOMV-UHFFFAOYSA-N
XLogP4.25
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-2-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4556919
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
CID 7947961
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-2-methoxyphenyl)prop-2-en-1-one
CID 6214918
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (CID 4797263) is 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc3ccccc3o2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The InChIKey is AIDXNBUAKBXOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-18-9-12(14(20(22)23)11-19(18)25-2)7-8-15(21)17-10-13-5-3-4-6-16(13)26-17/h3-11H,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one has a molecular weight of 353.33 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4797263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).