(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C16H13NO4 — CID 19566928

IUPAC(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-16-5-3-2-4-14(16)15(18)11-8-12-6-9-13(10-7-12)17(19)20/h2-11H,1H3/b11-8+
InChIKeyWVFQHFZZAHVONO-DHZHZOJOSA-N
MW283.28 g/mol
LogP3.50
Rot. Bonds5

About (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 19566928) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID19566928
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-16-5-3-2-4-14(16)15(18)11-8-12-6-9-13(10-7-12)17(19)20/h2-11H,1H3/b11-8+
InChIKeyWVFQHFZZAHVONO-DHZHZOJOSA-N
XLogP3.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methoxy-N-[3-(4-nitrophenyl)prop-2-enylideneamino]benzamide
CID 4584749
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 8830605
1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
(E)-1-(2,6-dimethoxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;(E)-1-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 159923560
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 19566928) is (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WVFQHFZZAHVONO-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16-5-3-2-4-14(16)15(18)11-8-12-6-9-13(10-7-12)17(19)20/h2-11H,1H3/b11-8+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 283.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19566928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).