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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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).