2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid

C25H24O6S — CID 87941272

IUPAC2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1ccc(OC(C)(C)C(=O)O)c(-c2cccs2)c1
InChIInChI=1S/C25H24O6S/c1-25(2,24(27)28)31-19-13-11-16(15-17(19)22-9-6-14-32-22)10-12-18(26)23-20(29-3)7-5-8-21(23)30-4/h5-15H,1-4H3,(H,27,28)/b12-10+
InChIKeyAUEVVRWDGAOJMR-ZRDIBKRKSA-N
MW452.53 g/mol
LogP5.57
Rot. Bonds9

About 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid (PubChem CID 87941272) has the molecular formula C25H24O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid
PubChem CID87941272
Molecular FormulaC25H24O6S
Molecular Weight452.53 g/mol
Exact Mass452.13
IUPAC Name2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1ccc(OC(C)(C)C(=O)O)c(-c2cccs2)c1
InChIInChI=1S/C25H24O6S/c1-25(2,24(27)28)31-19-13-11-16(15-17(19)22-9-6-14-32-22)10-12-18(26)23-20(29-3)7-5-8-21(23)30-4/h5-15H,1-4H3,(H,27,28)/b12-10+
InChIKeyAUEVVRWDGAOJMR-ZRDIBKRKSA-N
XLogP5.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
CID 72523989
5-[(E)-3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
CID 59125674
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid (CID 87941272) is 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid is COc1cccc(OC)c1C(=O)/C=C/c1ccc(OC(C)(C)C(=O)O)c(-c2cccs2)c1.
What is the InChIKey of 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid?
The InChIKey is AUEVVRWDGAOJMR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H24O6S/c1-25(2,24(27)28)31-19-13-11-16(15-17(19)22-9-6-14-32-22)10-12-18(26)23-20(29-3)7-5-8-21(23)30-4/h5-15H,1-4H3,(H,27,28)/b12-10+.
What are the key properties of 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid has a molecular weight of 452.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87941272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).