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

C27H25NO7S — CID 10289206

IUPAC4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(=O)N2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C27H25NO7S/c1-33-24-16-23(35-17-26(30)28-10-12-34-13-11-28)20(15-21(24)25-3-2-14-36-25)8-9-22(29)18-4-6-19(7-5-18)27(31)32/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b9-8+
InChIKeyZUUDRENIIPRABM-CMDGGOBGSA-N
MW507.56 g/mol
LogP4.26
Rot. Bonds9

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

4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10289206) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10289206
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(=O)N2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C27H25NO7S/c1-33-24-16-23(35-17-26(30)28-10-12-34-13-11-28)20(15-21(24)25-3-2-14-36-25)8-9-22(29)18-4-6-19(7-5-18)27(31)32/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b9-8+
InChIKeyZUUDRENIIPRABM-CMDGGOBGSA-N
XLogP4.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.26
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-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10289206) is 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCC(=O)N2CCOCC2)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-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is ZUUDRENIIPRABM-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-33-24-16-23(35-17-26(30)28-10-12-34-13-11-28)20(15-21(24)25-3-2-14-36-25)8-9-22(29)18-4-6-19(7-5-18)27(31)32/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b9-8+.
What are the key properties of 4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 507.56 g/mol, XLogP of 4.26, 9 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-yl-2-oxoethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10289206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).