(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

C22H20O4S — CID 20985636

IUPAC(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1cccc(OCCOc2cccc(/C=C(\C(=O)O)c3cccs3)c2)c1
InChIInChI=1S/C22H20O4S/c1-16-5-2-7-18(13-16)25-10-11-26-19-8-3-6-17(14-19)15-20(22(23)24)21-9-4-12-27-21/h2-9,12-15H,10-11H2,1H3,(H,23,24)/b20-15-
InChIKeyJBLHVBCJAYGLFK-HKWRFOASSA-N
MW380.47 g/mol
LogP5.14
Rot. Bonds8

About (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20985636) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20985636
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1cccc(OCCOc2cccc(/C=C(\C(=O)O)c3cccs3)c2)c1
InChIInChI=1S/C22H20O4S/c1-16-5-2-7-18(13-16)25-10-11-26-19-8-3-6-17(14-19)15-20(22(23)24)21-9-4-12-27-21/h2-9,12-15H,10-11H2,1H3,(H,23,24)/b20-15-
InChIKeyJBLHVBCJAYGLFK-HKWRFOASSA-N
XLogP5.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.14
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

(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
N-[2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 26980079
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757
(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20992525
(Z)-3-(3-ethoxyphenyl)-2-(2-methoxy-5-methylphenyl)prop-2-enoic acid
CID 83954820
N-[2-(3-methylphenoxy)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9489216
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20985636) is (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is Cc1cccc(OCCOc2cccc(/C=C(\C(=O)O)c3cccs3)c2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is JBLHVBCJAYGLFK-HKWRFOASSA-N. The full InChI is InChI=1S/C22H20O4S/c1-16-5-2-7-18(13-16)25-10-11-26-19-8-3-6-17(14-19)15-20(22(23)24)21-9-4-12-27-21/h2-9,12-15H,10-11H2,1H3,(H,23,24)/b20-15-.
What are the key properties of (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 380.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20985636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).