3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid

C24H24O3S — CID 141257802

IUPAC3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(C)c1-c1cc(C)c(-c2ccc(C=O)s2)c(CC)c1
InChIInChI=1S/C24H24O3S/c1-5-16-12-19(24(26)27)10-14(3)22(16)18-9-15(4)23(17(6-2)11-18)21-8-7-20(13-25)28-21/h7-13H,5-6H2,1-4H3,(H,26,27)
InChIKeyUNBREOTWUOASAY-UHFFFAOYSA-N
MW392.52 g/mol
LogP6.33
Rot. Bonds6

About 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid

3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid (PubChem CID 141257802) has the molecular formula C24H24O3S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid
PubChem CID141257802
Molecular FormulaC24H24O3S
Molecular Weight392.52 g/mol
Exact Mass392.14
IUPAC Name3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(C)c1-c1cc(C)c(-c2ccc(C=O)s2)c(CC)c1
InChIInChI=1S/C24H24O3S/c1-5-16-12-19(24(26)27)10-14(3)22(16)18-9-15(4)23(17(6-2)11-18)21-8-7-20(13-25)28-21/h7-13H,5-6H2,1-4H3,(H,26,27)
InChIKeyUNBREOTWUOASAY-UHFFFAOYSA-N
XLogP6.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid?
The IUPAC name of 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid (CID 141257802) is 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid?
The canonical SMILES for 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid is CCc1cc(C(=O)O)cc(C)c1-c1cc(C)c(-c2ccc(C=O)s2)c(CC)c1.
What is the InChIKey of 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid?
The InChIKey is UNBREOTWUOASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3S/c1-5-16-12-19(24(26)27)10-14(3)22(16)18-9-15(4)23(17(6-2)11-18)21-8-7-20(13-25)28-21/h7-13H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid?
3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid has a molecular weight of 392.52 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-ethyl-4-(5-formylthiophen-2-yl)-5-methylphenyl]-5-methylbenzoic acid is sourced from PubChem (CID 141257802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).