1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one

C17H17NO5 — CID 11623825

IUPAC1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
SMILESCOc1c(O)ccc(C(=O)CCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-23-17-15(20)11-10-13(16(17)18(21)22)14(19)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,20H,5,8-9H2,1H3
InChIKeyHZPVDRABSUMRBQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one

1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one (PubChem CID 11623825) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
PubChem CID11623825
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
SMILESCOc1c(O)ccc(C(=O)CCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-23-17-15(20)11-10-13(16(17)18(21)22)14(19)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,20H,5,8-9H2,1H3
InChIKeyHZPVDRABSUMRBQ-UHFFFAOYSA-N
XLogP3.51
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one (CID 11623825) is 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one is COc1c(O)ccc(C(=O)CCCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one?
The InChIKey is HZPVDRABSUMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-23-17-15(20)11-10-13(16(17)18(21)22)14(19)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,20H,5,8-9H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one?
1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 11623825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).