2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid

C38H26O6 — CID 24776888

IUPAC2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
SMILESCOc1cc(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C38H26O6/c1-43-35-23-29(21-15-25-11-17-27(18-12-25)31-7-3-5-9-33(31)37(39)40)30(24-36(35)44-2)22-16-26-13-19-28(20-14-26)32-8-4-6-10-34(32)38(41)42/h3-14,17-20,23-24H,1-2H3,(H,39,40)(H,41,42)
InChIKeyUIEYBPCKVKAOBS-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.23
Rot. Bonds6

About 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid

2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid (PubChem CID 24776888) has the molecular formula C38H26O6 and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
PubChem CID24776888
Molecular FormulaC38H26O6
Molecular Weight578.62 g/mol
Exact Mass578.17
IUPAC Name2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
SMILESCOc1cc(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C38H26O6/c1-43-35-23-29(21-15-25-11-17-27(18-12-25)31-7-3-5-9-33(31)37(39)40)30(24-36(35)44-2)22-16-26-13-19-28(20-14-26)32-8-4-6-10-34(32)38(41)42/h3-14,17-20,23-24H,1-2H3,(H,39,40)(H,41,42)
InChIKeyUIEYBPCKVKAOBS-UHFFFAOYSA-N
XLogP7.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid (CID 24776888) is 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid is COc1cc(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC.
What is the InChIKey of 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid?
The InChIKey is UIEYBPCKVKAOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O6/c1-43-35-23-29(21-15-25-11-17-27(18-12-25)31-7-3-5-9-33(31)37(39)40)30(24-36(35)44-2)22-16-26-13-19-28(20-14-26)32-8-4-6-10-34(32)38(41)42/h3-14,17-20,23-24H,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid?
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid has a molecular weight of 578.62 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid is sourced from PubChem (CID 24776888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).