methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate

C30H33Cl2NO6 — CID 90384537

About methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate

methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate (PubChem CID 90384537) has the molecular formula C30H33Cl2NO6 and a molecular weight of 574.50 g/mol. Its IUPAC name is methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate
• PubChem CID: 90384537
• Molecular Formula: C30H33Cl2NO6
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.17
• IUPAC Name: methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate
• SMILES: COC(=O)c1ccc(N(Cc2cc(Cl)cc(Cl)c2O)C(C)=O)cc1OC(C=C=O)C1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C30H33Cl2NO6/c1-17(35)33(16-18-12-20(31)14-24(32)27(18)36)21-6-7-22(28(37)38-5)26(15-21)39-25(9-11-34)23-13-19-8-10-30(23,4)29(19,2)3/h6-7,9,12,14-15,19,23,25,36H,8,10,13,16H2,1-5H3
• InChIKey: XBNDSIMAJDWIKI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate?

The IUPAC name of methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate (CID 90384537) is methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate.

What is the SMILES notation for methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate?

The canonical SMILES for methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate is COC(=O)c1ccc(N(Cc2cc(Cl)cc(Cl)c2O)C(C)=O)cc1OC(C=C=O)C1CC2CCC1(C)C2(C)C.

What is the InChIKey of methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate?

The InChIKey is XBNDSIMAJDWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2NO6/c1-17(35)33(16-18-12-20(31)14-24(32)27(18)36)21-6-7-22(28(37)38-5)26(15-21)39-25(9-11-34)23-13-19-8-10-30(23,4)29(19,2)3/h6-7,9,12,14-15,19,23,25,36H,8,10,13,16H2,1-5H3.

What are the key properties of methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate?

methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate has a molecular weight of 574.50 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[acetyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-[3-oxo-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoxy]benzoate is sourced from PubChem (CID 90384537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).