4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid

C40H34ClNO4 — CID 18373307

About 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 18373307) has the molecular formula C40H34ClNO4 and a molecular weight of 628.17 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 18373307
• Molecular Formula: C40H34ClNO4
• Molecular Weight: 628.17 g/mol
• Exact Mass: 627.22
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCc2c(COC/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C40H34ClNO4/c41-33-20-23-37-36(27-33)35(24-26-46-34-21-18-32(19-22-34)40(43)44)38(28-45-25-10-13-29-11-4-1-5-12-29)42(37)39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-23,27,39H,24-26,28H2,(H,43,44)/b13-10+
• InChIKey: CJCKDTJSURYZJZ-JLHYYAGUSA-N
• XLogP: 9.48
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.17
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid (CID 18373307) is 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(COC/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.

What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid?

The InChIKey is CJCKDTJSURYZJZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C40H34ClNO4/c41-33-20-23-37-36(27-33)35(24-26-46-34-21-18-32(19-22-34)40(43)44)38(28-45-25-10-13-29-11-4-1-5-12-29)42(37)39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-23,27,39H,24-26,28H2,(H,43,44)/b13-10+.

What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid?

4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 628.17 g/mol, XLogP of 9.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 18373307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).