(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid

C20H16O3S — CID 6532932

IUPAC(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C20H16O3S/c21-20(22)18(19-10-5-11-24-19)13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b18-13-
InChIKeyUFJARPROIBLYDR-AQTBWJFISA-N
MW336.41 g/mol
LogP4.95
Rot. Bonds6

About (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 6532932) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID6532932
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C20H16O3S/c21-20(22)18(19-10-5-11-24-19)13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b18-13-
InChIKeyUFJARPROIBLYDR-AQTBWJFISA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 6532932) is (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cccc(OCc2ccccc2)c1)c1cccs1.
What is the InChIKey of (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is UFJARPROIBLYDR-AQTBWJFISA-N. The full InChI is InChI=1S/C20H16O3S/c21-20(22)18(19-10-5-11-24-19)13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b18-13-.
What are the key properties of (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 336.41 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 6532932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).