5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid

C17H15NO5 — CID 174656927

IUPAC5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO5/c19-16(5-2-6-17(20)21)13-9-7-12(8-10-13)14-3-1-4-15(11-14)18(22)23/h1,3-4,7-11H,2,5-6H2,(H,20,21)
InChIKeySFHUMVRCVUZNMX-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.70
Rot. Bonds7

About 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid

5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid (PubChem CID 174656927) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
PubChem CID174656927
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO5/c19-16(5-2-6-17(20)21)13-9-7-12(8-10-13)14-3-1-4-15(11-14)18(22)23/h1,3-4,7-11H,2,5-6H2,(H,20,21)
InChIKeySFHUMVRCVUZNMX-UHFFFAOYSA-N
XLogP3.70
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
1-(3-nitrophenyl)hexan-1-one
CID 12026868
8-(3-nitrophenyl)octanoic acid
CID 57120738
formic acid;1-nitro-3-phenylbenzene
CID 158057338
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
CID 43133305

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid (CID 174656927) is 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid?
The InChIKey is SFHUMVRCVUZNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(5-2-6-17(20)21)13-9-7-12(8-10-13)14-3-1-4-15(11-14)18(22)23/h1,3-4,7-11H,2,5-6H2,(H,20,21).
What are the key properties of 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid?
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid has a molecular weight of 313.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 174656927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).