4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid

C26H25N3O5 — CID 174864290

IUPAC4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCC4)ccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N3O5/c30-25(23-17-22(28-15-1-2-16-28)13-14-24(23)29(33)34)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32)
InChIKeyTYFZJAGRBYGBST-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.93
Rot. Bonds8

About 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid

4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid (PubChem CID 174864290) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
PubChem CID174864290
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCC4)ccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N3O5/c30-25(23-17-22(28-15-1-2-16-28)13-14-24(23)29(33)34)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32)
InChIKeyTYFZJAGRBYGBST-UHFFFAOYSA-N
XLogP4.93
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid (CID 174864290) is 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCC4)ccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is TYFZJAGRBYGBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-25(23-17-22(28-15-1-2-16-28)13-14-24(23)29(33)34)27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)26(31)32/h5-14,17H,1-4,15-16H2,(H,27,30)(H,31,32).
What are the key properties of 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid?
4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 174864290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).