(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C18H13NO5 — CID 8830605

IUPAC(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C18H13NO5/c1-23-16-4-2-3-13-11-17(24-18(13)16)15(20)10-7-12-5-8-14(9-6-12)19(21)22/h2-11H,1H3/b10-7+
InChIKeyJBOVACTUMYXPDF-JXMROGBWSA-N
MW323.30 g/mol
LogP4.25
Rot. Bonds5

About (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 8830605) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID8830605
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C18H13NO5/c1-23-16-4-2-3-13-11-17(24-18(13)16)15(20)10-7-12-5-8-14(9-6-12)19(21)22/h2-11H,1H3/b10-7+
InChIKeyJBOVACTUMYXPDF-JXMROGBWSA-N
XLogP4.25
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
CID 70634731
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8830775
7-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 11588130
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4507723
7-methoxy-N-methyl-1-benzofuran-2-carboxamide
CID 53281820
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7945917
3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71450515

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 8830605) is (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is COc1cccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc12.
What is the InChIKey of (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JBOVACTUMYXPDF-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13NO5/c1-23-16-4-2-3-13-11-17(24-18(13)16)15(20)10-7-12-5-8-14(9-6-12)19(21)22/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 323.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8830605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).