5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid

C24H25BrO4 — CID 174886916

IUPAC5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(C2(C(=O)O)C=C(c3cccc(Br)c3)CC(C)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C24H25BrO4/c1-14-8-15(2)20(16(3)9-14)24(22(28)29)12-18(11-23(4,13-24)21(26)27)17-6-5-7-19(25)10-17/h5-10,12H,11,13H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyPWSGFAURWUGPFR-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.67
Rot. Bonds4

About 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid

5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 174886916) has the molecular formula C24H25BrO4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID174886916
Molecular FormulaC24H25BrO4
Molecular Weight457.36 g/mol
Exact Mass456.09
IUPAC Name5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(C2(C(=O)O)C=C(c3cccc(Br)c3)CC(C)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C24H25BrO4/c1-14-8-15(2)20(16(3)9-14)24(22(28)29)12-18(11-23(4,13-24)21(26)27)17-6-5-7-19(25)10-17/h5-10,12H,11,13H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyPWSGFAURWUGPFR-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid (CID 174886916) is 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid is Cc1cc(C)c(C2(C(=O)O)C=C(c3cccc(Br)c3)CC(C)(C(=O)O)C2)c(C)c1.
What is the InChIKey of 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is PWSGFAURWUGPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrO4/c1-14-8-15(2)20(16(3)9-14)24(22(28)29)12-18(11-23(4,13-24)21(26)27)17-6-5-7-19(25)10-17/h5-10,12H,11,13H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 457.36 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 174886916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).