4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid

C25H22O5S — CID 21041615

IUPAC4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C25H22O5S/c1-29-23-14-22(30-15-16-4-5-16)19(13-20(23)24-3-2-12-31-24)10-11-21(26)17-6-8-18(9-7-17)25(27)28/h2-3,6-14,16H,4-5,15H2,1H3,(H,27,28)/b11-10+
InChIKeyIWNMEAGCYCJUES-ZHACJKMWSA-N
MW434.51 g/mol
LogP5.81
Rot. Bonds9

About 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 21041615) has the molecular formula C25H22O5S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID21041615
Molecular FormulaC25H22O5S
Molecular Weight434.51 g/mol
Exact Mass434.12
IUPAC Name4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C25H22O5S/c1-29-23-14-22(30-15-16-4-5-16)19(13-20(23)24-3-2-12-31-24)10-11-21(26)17-6-8-18(9-7-17)25(27)28/h2-3,6-14,16H,4-5,15H2,1H3,(H,27,28)/b11-10+
InChIKeyIWNMEAGCYCJUES-ZHACJKMWSA-N
XLogP5.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.81
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-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 21041615) is 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1.
What is the InChIKey of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is IWNMEAGCYCJUES-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H22O5S/c1-29-23-14-22(30-15-16-4-5-16)19(13-20(23)24-3-2-12-31-24)10-11-21(26)17-6-8-18(9-7-17)25(27)28/h2-3,6-14,16H,4-5,15H2,1H3,(H,27,28)/b11-10+.
What are the key properties of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 434.51 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 21041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).