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

C27H27NO6S — CID 10239518

IUPAC4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C27H27NO6S/c1-32-25-18-24(34-15-12-28-10-13-33-14-11-28)21(17-22(25)26-3-2-16-35-26)8-9-23(29)19-4-6-20(7-5-19)27(30)31/h2-9,16-18H,10-15H2,1H3,(H,30,31)/b9-8+
InChIKeyDLXNYQMWVYTSIK-CMDGGOBGSA-N
MW493.58 g/mol
LogP4.73
Rot. Bonds10

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

4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10239518) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10239518
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C27H27NO6S/c1-32-25-18-24(34-15-12-28-10-13-33-14-11-28)21(17-22(25)26-3-2-16-35-26)8-9-23(29)19-4-6-20(7-5-19)27(30)31/h2-9,16-18H,10-15H2,1H3,(H,30,31)/b9-8+
InChIKeyDLXNYQMWVYTSIK-CMDGGOBGSA-N
XLogP4.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10239518) is 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1.
What is the InChIKey of 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is DLXNYQMWVYTSIK-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-32-25-18-24(34-15-12-28-10-13-33-14-11-28)21(17-22(25)26-3-2-16-35-26)8-9-23(29)19-4-6-20(7-5-19)27(30)31/h2-9,16-18H,10-15H2,1H3,(H,30,31)/b9-8+.
What are the key properties of 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 493.58 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10239518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).