7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid

C20H23NO4 — CID 15667436

IUPAC7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)
InChIKeyVXYVLVVOELUFPY-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.76
Rot. Bonds10

About 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid

7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid (PubChem CID 15667436) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid
PubChem CID15667436
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)
InChIKeyVXYVLVVOELUFPY-UHFFFAOYSA-N
XLogP4.76
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid (CID 15667436) is 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid is O=C(O)CCCCCCc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid?
The InChIKey is VXYVLVVOELUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23).
What are the key properties of 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid?
7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).