2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate

C27H29Cl4NO5 — CID 59936723

About 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate

2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate (PubChem CID 59936723) has the molecular formula C27H29Cl4NO5 and a molecular weight of 589.34 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
• PubChem CID: 59936723
• Molecular Formula: C27H29Cl4NO5
• Molecular Weight: 589.34 g/mol
• Exact Mass: 587.08
• IUPAC Name: 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
• SMILES: COc1ccc(CC(NC(=O)/C=C/CC(O)[C@H](C)/C=C/c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
• InChI: InChI=1S/C27H29Cl4NO5/c1-18(11-12-19-7-4-3-5-8-19)23(33)9-6-10-25(34)32-22(26(35)37-17-27(29,30)31)16-20-13-14-24(36-2)21(28)15-20/h3-8,10-15,18,22-23,33H,9,16-17H2,1-2H3,(H,32,34)/b10-6+,12-11+/t18-,22?,23?/m1/s1
• InChIKey: UXLOXAFKTOAZSO-OKWNKITQSA-N
• XLogP: 5.95
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.34
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate?

The IUPAC name of 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate (CID 59936723) is 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate.

What is the SMILES notation for 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate?

The canonical SMILES for 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate is COc1ccc(CC(NC(=O)/C=C/CC(O)[C@H](C)/C=C/c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl.

What is the InChIKey of 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate?

The InChIKey is UXLOXAFKTOAZSO-OKWNKITQSA-N. The full InChI is InChI=1S/C27H29Cl4NO5/c1-18(11-12-19-7-4-3-5-8-19)23(33)9-6-10-25(34)32-22(26(35)37-17-27(29,30)31)16-20-13-14-24(36-2)21(28)15-20/h3-8,10-15,18,22-23,33H,9,16-17H2,1-2H3,(H,32,34)/b10-6+,12-11+/t18-,22?,23?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate?

2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate has a molecular weight of 589.34 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate is sourced from PubChem (CID 59936723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).