4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid

C30H23Cl2N3O2 — CID 121471668

IUPAC4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C30H23Cl2N3O2/c31-24-10-5-20(6-11-24)29(21-7-12-25(32)13-8-21)23-9-14-27-26(17-23)28(18-34-35-27)33-16-15-19-1-3-22(4-2-19)30(36)37/h1-14,17-18,29H,15-16H2,(H,33,35)(H,36,37)
InChIKeyUCUAHBYDACQUSA-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.47
Rot. Bonds8

About 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid

4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid (PubChem CID 121471668) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
PubChem CID121471668
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Name4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C30H23Cl2N3O2/c31-24-10-5-20(6-11-24)29(21-7-12-25(32)13-8-21)23-9-14-27-26(17-23)28(18-34-35-27)33-16-15-19-1-3-22(4-2-19)30(36)37/h1-14,17-18,29H,15-16H2,(H,33,35)(H,36,37)
InChIKeyUCUAHBYDACQUSA-UHFFFAOYSA-N
XLogP7.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471776
2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471603
Bis(4-chlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476399
Bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476400
[4-[[6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 121471622
3-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471693
5-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 121471761
4-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471777
4-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616902
4-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 132471037
3-[2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 121471606
4-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471608

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid (CID 121471668) is 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The InChIKey is UCUAHBYDACQUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c31-24-10-5-20(6-11-24)29(21-7-12-25(32)13-8-21)23-9-14-27-26(17-23)28(18-34-35-27)33-16-15-19-1-3-22(4-2-19)30(36)37/h1-14,17-18,29H,15-16H2,(H,33,35)(H,36,37).
What are the key properties of 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid has a molecular weight of 528.44 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 121471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).