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

C21H18O4S — CID 22680708

IUPAC(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C(=O)O)c2cccs2)c1OCc1ccccc1
InChIInChI=1S/C21H18O4S/c1-24-18-10-5-9-16(13-17(21(22)23)19-11-6-12-26-19)20(18)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,22,23)/b17-13-
InChIKeyQCWVACAYLMDDED-LGMDPLHJSA-N
MW366.44 g/mol
LogP4.96
Rot. Bonds7

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

(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 22680708) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID22680708
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C(=O)O)c2cccs2)c1OCc1ccccc1
InChIInChI=1S/C21H18O4S/c1-24-18-10-5-9-16(13-17(21(22)23)19-11-6-12-26-19)20(18)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,22,23)/b17-13-
InChIKeyQCWVACAYLMDDED-LGMDPLHJSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 9392431
2-aminooxy-3-[2,3-bis(phenylmethoxy)phenyl]prop-2-enoic acid
CID 68515523
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 83951414
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83951771

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 22680708) is (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is COc1cccc(/C=C(\C(=O)O)c2cccs2)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is QCWVACAYLMDDED-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H18O4S/c1-24-18-10-5-9-16(13-17(21(22)23)19-11-6-12-26-19)20(18)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,22,23)/b17-13-.
What are the key properties of (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 22680708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).