4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid

C23H20O5S — CID 10309804

IUPAC4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20O5S/c1-14-4-11-22(29-14)18-12-17(20(27-2)13-21(18)28-3)9-10-19(24)15-5-7-16(8-6-15)23(25)26/h4-13H,1-3H3,(H,25,26)/b10-9+
InChIKeyGTPJYPRPOFQLGP-MDZDMXLPSA-N
MW408.48 g/mol
LogP5.34
Rot. Bonds7

About 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10309804) has the molecular formula C23H20O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10309804
Molecular FormulaC23H20O5S
Molecular Weight408.48 g/mol
Exact Mass408.10
IUPAC Name4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20O5S/c1-14-4-11-22(29-14)18-12-17(20(27-2)13-21(18)28-3)9-10-19(24)15-5-7-16(8-6-15)23(25)26/h4-13H,1-3H3,(H,25,26)/b10-9+
InChIKeyGTPJYPRPOFQLGP-MDZDMXLPSA-N
XLogP5.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-Difluoro-3-hydroxyphenyl)-[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]methanone
CID 122652945
4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10196432
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10239518
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
(5-Phenylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576897
4-(4-Methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 3865966
2-oxo-4-phenyl-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1121074

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid (CID 10309804) is 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is GTPJYPRPOFQLGP-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20O5S/c1-14-4-11-22(29-14)18-12-17(20(27-2)13-21(18)28-3)9-10-19(24)15-5-7-16(8-6-15)23(25)26/h4-13H,1-3H3,(H,25,26)/b10-9+.
What are the key properties of 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 408.48 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2,4-dimethoxy-5-(5-methylthiophen-2-yl)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).