methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C35H45NO4 — CID 143734909

About methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 143734909) has the molecular formula C35H45NO4 and a molecular weight of 543.75 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 143734909
• Molecular Formula: C35H45NO4
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.33
• IUPAC Name: methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• SMILES: CC/C(=C\C=C(/C)NC(=O)/C(=C/c1ccc(C(=O)OC)cc1)c1ccc(C(C)(C)C)cc1)OCC1CCCCC1
• InChI: InChI=1S/C35H45NO4/c1-7-31(40-24-27-11-9-8-10-12-27)22-13-25(2)36-33(37)32(28-18-20-30(21-19-28)35(3,4)5)23-26-14-16-29(17-15-26)34(38)39-6/h13-23,27H,7-12,24H2,1-6H3,(H,36,37)/b25-13+,31-22+,32-23+
• InChIKey: OSIIBMNAHCFZRZ-VZLBMWHKSA-N
• XLogP: 8.22
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 143734909) is methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate is CC/C(=C\C=C(/C)NC(=O)/C(=C/c1ccc(C(=O)OC)cc1)c1ccc(C(C)(C)C)cc1)OCC1CCCCC1.

What is the InChIKey of methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is OSIIBMNAHCFZRZ-VZLBMWHKSA-N. The full InChI is InChI=1S/C35H45NO4/c1-7-31(40-24-27-11-9-8-10-12-27)22-13-25(2)36-33(37)32(28-18-20-30(21-19-28)35(3,4)5)23-26-14-16-29(17-15-26)34(38)39-6/h13-23,27H,7-12,24H2,1-6H3,(H,36,37)/b25-13+,31-22+,32-23+.

What are the key properties of methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 543.75 g/mol, XLogP of 8.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-2-(4-tert-butylphenyl)-3-[[(2E,4E)-5-(cyclohexylmethoxy)hepta-2,4-dien-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 143734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).