(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

C23H22O4S — CID 20989344

IUPAC(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2cccs2)ccc1OCCCc1ccccc1
InChIInChI=1S/C23H22O4S/c1-26-21-16-18(15-19(23(24)25)22-10-6-14-28-22)11-12-20(21)27-13-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-12,14-16H,5,9,13H2,1H3,(H,24,25)/b19-15+
InChIKeyZVEIYWQHIREDGC-XDJHFCHBSA-N
MW394.49 g/mol
LogP5.39
Rot. Bonds9

About (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20989344) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20989344
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2cccs2)ccc1OCCCc1ccccc1
InChIInChI=1S/C23H22O4S/c1-26-21-16-18(15-19(23(24)25)22-10-6-14-28-22)11-12-20(21)27-13-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-12,14-16H,5,9,13H2,1H3,(H,24,25)/b19-15+
InChIKeyZVEIYWQHIREDGC-XDJHFCHBSA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20986596
(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20987899
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20990756
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 22680708
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
N-[2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 94831805

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20989344) is (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is COc1cc(/C=C(/C(=O)O)c2cccs2)ccc1OCCCc1ccccc1.
What is the InChIKey of (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is ZVEIYWQHIREDGC-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H22O4S/c1-26-21-16-18(15-19(23(24)25)22-10-6-14-28-22)11-12-20(21)27-13-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-12,14-16H,5,9,13H2,1H3,(H,24,25)/b19-15+.
What are the key properties of (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 394.49 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20989344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).