4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid

C32H26O8 — CID 22709094

IUPAC4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
SMILESCC(c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H26O8/c1-18(23-8-2-19(3-9-23)14-21-6-12-25(29(33)34)27(16-21)31(37)38)24-10-4-20(5-11-24)15-22-7-13-26(30(35)36)28(17-22)32(39)40/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyOLZWHNJRTAGMIW-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.81
Rot. Bonds10

About 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid

4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid (PubChem CID 22709094) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
PubChem CID22709094
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
SMILESCC(c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H26O8/c1-18(23-8-2-19(3-9-23)14-21-6-12-25(29(33)34)27(16-21)31(37)38)24-10-4-20(5-11-24)15-22-7-13-26(30(35)36)28(17-22)32(39)40/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyOLZWHNJRTAGMIW-UHFFFAOYSA-N
XLogP5.81
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid with MolForge

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Related Compounds

4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
CID 158991172
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-amino-5-benzylbenzoic acid
CID 23538086
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
CID 174963783
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
CID 134587594
4-(2,3-diphenylpropyl)phthalic acid
CID 174539702
4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
CID 138401006
4-benzyl-2-chlorobenzoic acid
CID 150746352
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid?
The IUPAC name of 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid (CID 22709094) is 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid.
What is the SMILES notation for 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid?
The canonical SMILES for 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid is CC(c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid?
The InChIKey is OLZWHNJRTAGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-18(23-8-2-19(3-9-23)14-21-6-12-25(29(33)34)27(16-21)31(37)38)24-10-4-20(5-11-24)15-22-7-13-26(30(35)36)28(17-22)32(39)40/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid?
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid has a molecular weight of 538.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid is sourced from PubChem (CID 22709094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).