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

C28H29NO6S — CID 10196432

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

4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10196432) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
• PubChem CID: 10196432
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
• SMILES: COc1cc(OCCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
• InChI: InChI=1S/C28H29NO6S/c1-33-26-19-25(35-14-3-11-29-12-15-34-16-13-29)22(18-23(26)27-4-2-17-36-27)9-10-24(30)20-5-7-21(8-6-20)28(31)32/h2,4-10,17-19H,3,11-16H2,1H3,(H,31,32)/b10-9+
• InChIKey: PJZUFJNXMMXHDK-MDZDMXLPSA-N
• XLogP: 5.12
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10196432) is 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1.

What is the InChIKey of 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?

The InChIKey is PJZUFJNXMMXHDK-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-33-26-19-25(35-14-3-11-29-12-15-34-16-13-29)22(18-23(26)27-4-2-17-36-27)9-10-24(30)20-5-7-21(8-6-20)28(31)32/h2,4-10,17-19H,3,11-16H2,1H3,(H,31,32)/b10-9+.

What are the key properties of 4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?

4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 507.61 g/mol, XLogP of 5.12, 11 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-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10196432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).