1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one

C17H17NO5 — CID 53415495

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H17NO5/c1-22-16-9-7-13(11-17(16)23-2)15(19)8-6-12-4-3-5-14(10-12)18(20)21/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyCANPSWQBVUHOPC-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.43
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one

1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one (PubChem CID 53415495) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
PubChem CID53415495
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H17NO5/c1-22-16-9-7-13(11-17(16)23-2)15(19)8-6-12-4-3-5-14(10-12)18(20)21/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyCANPSWQBVUHOPC-UHFFFAOYSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116603445
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415708
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one (CID 53415495) is 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one is COc1ccc(C(=O)CCc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The InChIKey is CANPSWQBVUHOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16-9-7-13(11-17(16)23-2)15(19)8-6-12-4-3-5-14(10-12)18(20)21/h3-5,7,9-11H,6,8H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 53415495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).