3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid

C20H17ClO4S — CID 53252468

IUPAC3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1csc(CCC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H17ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-7,10-11,22H,8-9H2,1H3,(H,23,24)
InChIKeyYTVKXKLROIALMM-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.47
Rot. Bonds6

About 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid

3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid (PubChem CID 53252468) has the molecular formula C20H17ClO4S and a molecular weight of 388.87 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid
PubChem CID53252468
Molecular FormulaC20H17ClO4S
Molecular Weight388.87 g/mol
Exact Mass388.05
IUPAC Name3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1csc(CCC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H17ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-7,10-11,22H,8-9H2,1H3,(H,23,24)
InChIKeyYTVKXKLROIALMM-UHFFFAOYSA-N
XLogP5.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 67257167
4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]phenol
CID 67255854
3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 58305764
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
6-(4-chloro-2-methoxyphenyl)pyridin-3-ol
CID 53229509
3-(4-chloro-2-methoxyphenyl)-5-methyl-1H-pyrrole-2,4-diol
CID 91392778
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143106406
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-[3-(4-chlorophenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide
CID 22505697
3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid
CID 53250242

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid (CID 53252468) is 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid is COc1cc(Cl)ccc1-c1csc(CCC(=O)O)c1-c1ccc(O)cc1.
What is the InChIKey of 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The InChIKey is YTVKXKLROIALMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-7,10-11,22H,8-9H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid has a molecular weight of 388.87 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 53252468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).