3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid

C30H23Cl2N3O2 — CID 121471759

IUPAC3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C30H23Cl2N3O2/c31-24-9-4-20(5-10-24)29(21-6-11-25(32)12-7-21)22-8-13-27-26(17-22)28(18-34-35-27)33-15-14-19-2-1-3-23(16-19)30(36)37/h1-13,16-18,29H,14-15H2,(H,33,35)(H,36,37)
InChIKeyUCIAGHCTFPIGCW-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.47
Rot. Bonds8

About 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid

3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid (PubChem CID 121471759) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
PubChem CID121471759
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Name3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C30H23Cl2N3O2/c31-24-9-4-20(5-10-24)29(21-6-11-25(32)12-7-21)22-8-13-27-26(17-22)28(18-34-35-27)33-15-14-19-2-1-3-23(16-19)30(36)37/h1-13,16-18,29H,14-15H2,(H,33,35)(H,36,37)
InChIKeyUCIAGHCTFPIGCW-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid (CID 121471759) is 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1.
What is the InChIKey of 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
The InChIKey is UCIAGHCTFPIGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c31-24-9-4-20(5-10-24)29(21-6-11-25(32)12-7-21)22-8-13-27-26(17-22)28(18-34-35-27)33-15-14-19-2-1-3-23(16-19)30(36)37/h1-13,16-18,29H,14-15H2,(H,33,35)(H,36,37).
What are the key properties of 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid?
3-[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 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 121471759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).