4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid

C31H26O8 — CID 69225001

IUPAC4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid
SMILESCC(C)(C1=CCC(c2ccc(C(=O)O)c(C(=O)O)c2)(c2ccc(C(=O)O)c(C(=O)O)c2)C=C1)c1ccccc1
InChIInChI=1S/C31H26O8/c1-30(2,18-6-4-3-5-7-18)19-12-14-31(15-13-19,20-8-10-22(26(32)33)24(16-20)28(36)37)21-9-11-23(27(34)35)25(17-21)29(38)39/h3-14,16-17H,15H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyGSNIIIIBEXQDNQ-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.63
Rot. Bonds8

About 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid

4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid (PubChem CID 69225001) has the molecular formula C31H26O8 and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid
PubChem CID69225001
Molecular FormulaC31H26O8
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid
SMILESCC(C)(C1=CCC(c2ccc(C(=O)O)c(C(=O)O)c2)(c2ccc(C(=O)O)c(C(=O)O)c2)C=C1)c1ccccc1
InChIInChI=1S/C31H26O8/c1-30(2,18-6-4-3-5-7-18)19-12-14-31(15-13-19,20-8-10-22(26(32)33)24(16-20)28(36)37)21-9-11-23(27(34)35)25(17-21)29(38)39/h3-14,16-17H,15H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyGSNIIIIBEXQDNQ-UHFFFAOYSA-N
XLogP5.63
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid (CID 69225001) is 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid is CC(C)(C1=CCC(c2ccc(C(=O)O)c(C(=O)O)c2)(c2ccc(C(=O)O)c(C(=O)O)c2)C=C1)c1ccccc1.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid?
The InChIKey is GSNIIIIBEXQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O8/c1-30(2,18-6-4-3-5-7-18)19-12-14-31(15-13-19,20-8-10-22(26(32)33)24(16-20)28(36)37)21-9-11-23(27(34)35)25(17-21)29(38)39/h3-14,16-17H,15H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid?
4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid has a molecular weight of 526.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenyl)-4-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-yl]phthalic acid is sourced from PubChem (CID 69225001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).