2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid

C58H46O8 — CID 123556870

IUPAC2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
SMILESCc1cc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C58H46O8/c1-33-29-45(21-25-49(33)55(59)60)37-5-13-41(14-6-37)53(42-15-7-38(8-16-42)46-22-26-50(56(61)62)34(2)30-46)54(43-17-9-39(10-18-43)47-23-27-51(57(63)64)35(3)31-47)44-19-11-40(12-20-44)48-24-28-52(58(65)66)36(4)32-48/h5-32,53-54H,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyJMPRFZGEGXIWII-UHFFFAOYSA-N
MW871.00 g/mol
LogP13.35
Rot. Bonds13

About 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid

2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid (PubChem CID 123556870) has the molecular formula C58H46O8 and a molecular weight of 871.00 g/mol. Its IUPAC name is 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
PubChem CID123556870
Molecular FormulaC58H46O8
Molecular Weight871.00 g/mol
Exact Mass870.32
IUPAC Name2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
SMILESCc1cc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C58H46O8/c1-33-29-45(21-25-49(33)55(59)60)37-5-13-41(14-6-37)53(42-15-7-38(8-16-42)46-22-26-50(56(61)62)34(2)30-46)54(43-17-9-39(10-18-43)47-23-27-51(57(63)64)35(3)31-47)44-19-11-40(12-20-44)48-24-28-52(58(65)66)36(4)32-48/h5-32,53-54H,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyJMPRFZGEGXIWII-UHFFFAOYSA-N
XLogP13.35
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid (CID 123556870) is 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid is Cc1cc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid?
The InChIKey is JMPRFZGEGXIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46O8/c1-33-29-45(21-25-49(33)55(59)60)37-5-13-41(14-6-37)53(42-15-7-38(8-16-42)46-22-26-50(56(61)62)34(2)30-46)54(43-17-9-39(10-18-43)47-23-27-51(57(63)64)35(3)31-47)44-19-11-40(12-20-44)48-24-28-52(58(65)66)36(4)32-48/h5-32,53-54H,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid?
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid has a molecular weight of 871.00 g/mol, XLogP of 13.35, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 123556870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).