4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid

C29H30N2O4S — CID 10368774

About 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid

4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid (PubChem CID 10368774) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
• PubChem CID: 10368774
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)O)c2ccccc12
• InChI: InChI=1S/C29H30N2O4S/c1-3-5-12-27-30-18-22(16-21(29(34)35-4-2)17-23-9-8-15-36-23)31(27)19-20-13-14-26(28(32)33)25-11-7-6-10-24(20)25/h6-11,13-16,18H,3-5,12,17,19H2,1-2H3,(H,32,33)/b21-16+
• InChIKey: DOKORGSBHLOQQE-LTGZKZEYSA-N
• XLogP: 6.38
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid (CID 10368774) is 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)O)c2ccccc12.

What is the InChIKey of 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid?

The InChIKey is DOKORGSBHLOQQE-LTGZKZEYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-3-5-12-27-30-18-22(16-21(29(34)35-4-2)17-23-9-8-15-36-23)31(27)19-20-13-14-26(28(32)33)25-11-7-6-10-24(20)25/h6-11,13-16,18H,3-5,12,17,19H2,1-2H3,(H,32,33)/b21-16+.

What are the key properties of 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid?

4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid has a molecular weight of 502.64 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 10368774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).