4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

C30H28O4S — CID 174823938

IUPAC4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2CSc2ccc(-c3ccc(C)cc3)cc2)C=C1
InChIInChI=1S/C30H28O4S/c1-19-7-9-22(10-8-19)23-11-13-24(14-12-23)35-18-26-20(2)5-4-6-27(26)30(29(33)34)16-15-21(3)25(17-30)28(31)32/h4-16H,17-18H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyOJMLOKBKWDLXJZ-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.95
Rot. Bonds7

About 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174823938) has the molecular formula C30H28O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174823938
Molecular FormulaC30H28O4S
Molecular Weight484.62 g/mol
Exact Mass484.17
IUPAC Name4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2CSc2ccc(-c3ccc(C)cc3)cc2)C=C1
InChIInChI=1S/C30H28O4S/c1-19-7-9-22(10-8-19)23-11-13-24(14-12-23)35-18-26-20(2)5-4-6-27(26)30(29(33)34)16-15-21(3)25(17-30)28(31)32/h4-16H,17-18H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyOJMLOKBKWDLXJZ-UHFFFAOYSA-N
XLogP6.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174823938) is 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2CSc2ccc(-c3ccc(C)cc3)cc2)C=C1.
What is the InChIKey of 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is OJMLOKBKWDLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4S/c1-19-7-9-22(10-8-19)23-11-13-24(14-12-23)35-18-26-20(2)5-4-6-27(26)30(29(33)34)16-15-21(3)25(17-30)28(31)32/h4-16H,17-18H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 484.62 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174823938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).