2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid

C22H18Cl2N2O4 — CID 22269687

IUPAC2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-7-16(8-5-14)25-21-11-9-17(26(29)30)13-18(21)22(27)28/h4-13,25H,1-3H2,(H,27,28)
InChIKeyDDXROLRGAXHDBD-UHFFFAOYSA-N
MW445.30 g/mol
LogP6.52
Rot. Bonds8

About 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid

2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid (PubChem CID 22269687) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid
PubChem CID22269687
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-7-16(8-5-14)25-21-11-9-17(26(29)30)13-18(21)22(27)28/h4-13,25H,1-3H2,(H,27,28)
InChIKeyDDXROLRGAXHDBD-UHFFFAOYSA-N
XLogP6.52
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.52
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic 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 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid?
The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid (CID 22269687) is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid?
The InChIKey is DDXROLRGAXHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-7-16(8-5-14)25-21-11-9-17(26(29)30)13-18(21)22(27)28/h4-13,25H,1-3H2,(H,27,28).
What are the key properties of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid?
2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid has a molecular weight of 445.30 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-nitrobenzoic acid is sourced from PubChem (CID 22269687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).