2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid

C24H23ClO4S — CID 122505261

IUPAC2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)c2cc(C(C(=O)O)C(C)(C)C)c(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C24H23ClO4S/c1-24(2,3)20(23(27)28)18-13-19(21(26)14-7-11-17(29-4)12-8-14)30-22(18)15-5-9-16(25)10-6-15/h5-13,20H,1-4H3,(H,27,28)
InChIKeyRJNUIZALQNMKIG-UHFFFAOYSA-N
MW442.96 g/mol
LogP6.52
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid

2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid (PubChem CID 122505261) has the molecular formula C24H23ClO4S and a molecular weight of 442.96 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid
PubChem CID122505261
Molecular FormulaC24H23ClO4S
Molecular Weight442.96 g/mol
Exact Mass442.10
IUPAC Name2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)c2cc(C(C(=O)O)C(C)(C)C)c(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C24H23ClO4S/c1-24(2,3)20(23(27)28)18-13-19(21(26)14-7-11-17(29-4)12-8-14)30-22(18)15-5-9-16(25)10-6-15/h5-13,20H,1-4H3,(H,27,28)
InChIKeyRJNUIZALQNMKIG-UHFFFAOYSA-N
XLogP6.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 118222100
(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 10961144
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
CID 118707760
[2-amino-4-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265700
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
ethyl 2-[5-(4-cyanobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
CID 118222156
(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 22475222
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188060
[5-(4-bromobenzoyl)-4-(4-chlorophenyl)thiophen-2-yl]-(4-bromophenyl)methanone
CID 71573568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid (CID 122505261) is 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid is COc1ccc(C(=O)c2cc(C(C(=O)O)C(C)(C)C)c(-c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid?
The InChIKey is RJNUIZALQNMKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4S/c1-24(2,3)20(23(27)28)18-13-19(21(26)14-7-11-17(29-4)12-8-14)30-22(18)15-5-9-16(25)10-6-15/h5-13,20H,1-4H3,(H,27,28).
What are the key properties of 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid?
2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid has a molecular weight of 442.96 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 122505261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).