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

C16H13NO4 — CID 5105383

IUPAC1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13NO4/c1-21-15-7-3-5-13(11-15)16(18)9-8-12-4-2-6-14(10-12)17(19)20/h2-11H,1H3
InChIKeyLKDVEOQWALGNQB-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.50
Rot. Bonds5

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

1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 5105383) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID5105383
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13NO4/c1-21-15-7-3-5-13(11-15)16(18)9-8-12-4-2-6-14(10-12)17(19)20/h2-11H,1H3
InChIKeyLKDVEOQWALGNQB-UHFFFAOYSA-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

(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 5105383) is 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is COc1cccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LKDVEOQWALGNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-15-7-3-5-13(11-15)16(18)9-8-12-4-2-6-14(10-12)17(19)20/h2-11H,1H3.
What are the key properties of 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
1-(3-methoxyphenyl)-3-(3-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 1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5105383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).