(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

C21H18O3S — CID 20992525

IUPAC(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1ccc(Oc2ccc(/C=C(/C(=O)O)c3cccs3)cc2)cc1C
InChIInChI=1S/C21H18O3S/c1-14-5-8-18(12-15(14)2)24-17-9-6-16(7-10-17)13-19(21(22)23)20-4-3-11-25-20/h3-13H,1-2H3,(H,22,23)/b19-13+
InChIKeyTWKJAJKPBPYQBF-CPNJWEJPSA-N
MW350.44 g/mol
LogP5.78
Rot. Bonds5

About (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20992525) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20992525
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1ccc(Oc2ccc(/C=C(/C(=O)O)c3cccs3)cc2)cc1C
InChIInChI=1S/C21H18O3S/c1-14-5-8-18(12-15(14)2)24-17-9-6-16(7-10-17)13-19(21(22)23)20-4-3-11-25-20/h3-13H,1-2H3,(H,22,23)/b19-13+
InChIKeyTWKJAJKPBPYQBF-CPNJWEJPSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985018
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
(2-methyl-4-phenoxyphenyl)-thiophen-2-ylmethanone
CID 82051105
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
2-(3,4-dimethylphenoxy)-1-thiophen-2-ylethanone
CID 43412330
(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20986596
(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985636
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20992525) is (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is Cc1ccc(Oc2ccc(/C=C(/C(=O)O)c3cccs3)cc2)cc1C.
What is the InChIKey of (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is TWKJAJKPBPYQBF-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18O3S/c1-14-5-8-18(12-15(14)2)24-17-9-6-16(7-10-17)13-19(21(22)23)20-4-3-11-25-20/h3-13H,1-2H3,(H,22,23)/b19-13+.
What are the key properties of (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 350.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).