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

C40H34ClNO4 — CID 18373307

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(COC/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=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+
InChIKeyCJCKDTJSURYZJZ-JLHYYAGUSA-N
MW628.17 g/mol
LogP9.48
Rot. Bonds13

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 Name4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID18373307
Molecular FormulaC40H34ClNO4
Molecular Weight628.17 g/mol
Exact Mass627.22
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(COC/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=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+
InChIKeyCJCKDTJSURYZJZ-JLHYYAGUSA-N
XLogP9.48
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).