ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

C35H40O4 — CID 54037257

About ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (PubChem CID 54037257) has the molecular formula C35H40O4 and a molecular weight of 524.70 g/mol. Its IUPAC name is ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
• PubChem CID: 54037257
• Molecular Formula: C35H40O4
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.29
• IUPAC Name: ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2c(C=C(C)c3ccc4c(c3)C(C)(C)CCC4(C)C)cccc2C(=O)OCC)c1
• InChI: InChI=1S/C35H40O4/c1-8-38-32(36)27-14-10-12-26(21-27)31-25(13-11-15-28(31)33(37)39-9-2)20-23(3)24-16-17-29-30(22-24)35(6,7)19-18-34(29,4)5/h10-17,20-22H,8-9,18-19H2,1-7H3
• InChIKey: LJVOXGQWNIZYBS-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?

The IUPAC name of ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (CID 54037257) is ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.

What is the SMILES notation for ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?

The canonical SMILES for ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is CCOC(=O)c1cccc(-c2c(C=C(C)c3ccc4c(c3)C(C)(C)CCC4(C)C)cccc2C(=O)OCC)c1.

What is the InChIKey of ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?

The InChIKey is LJVOXGQWNIZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O4/c1-8-38-32(36)27-14-10-12-26(21-27)31-25(13-11-15-28(31)33(37)39-9-2)20-23(3)24-16-17-29-30(22-24)35(6,7)19-18-34(29,4)5/h10-17,20-22H,8-9,18-19H2,1-7H3.

What are the key properties of ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?

ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate has a molecular weight of 524.70 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3-ethoxycarbonylphenyl)-3-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54037257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).