ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate

C35H33Cl3N4O5 — CID 40732453

About ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate

ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate (PubChem CID 40732453) has the molecular formula C35H33Cl3N4O5 and a molecular weight of 696.03 g/mol. Its IUPAC name is ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate
• PubChem CID: 40732453
• Molecular Formula: C35H33Cl3N4O5
• Molecular Weight: 696.03 g/mol
• Exact Mass: 694.15
• IUPAC Name: ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)N1c1ccc(N2CCOCC2)c(Cl)c1
• InChI: InChI=1S/C35H33Cl3N4O5/c1-3-46-35(43)33-39-42(24-8-5-4-6-9-24)34(41(33)25-13-14-30(29(38)21-25)40-16-18-45-19-17-40)23-12-15-31(32(20-23)44-2)47-22-26-27(36)10-7-11-28(26)37/h4-15,20-21,34H,3,16-19,22H2,1-2H3/t34-/m1/s1
• InChIKey: ZCWOFZWLMFMBBW-UUWRZZSWSA-N
• XLogP: 7.97
• TPSA: 76.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.03
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate?

The IUPAC name of ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate (CID 40732453) is ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate.

What is the SMILES notation for ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate?

The canonical SMILES for ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)N1c1ccc(N2CCOCC2)c(Cl)c1.

What is the InChIKey of ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate?

The InChIKey is ZCWOFZWLMFMBBW-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H33Cl3N4O5/c1-3-46-35(43)33-39-42(24-8-5-4-6-9-24)34(41(33)25-13-14-30(29(38)21-25)40-16-18-45-19-17-40)23-12-15-31(32(20-23)44-2)47-22-26-27(36)10-7-11-28(26)37/h4-15,20-21,34H,3,16-19,22H2,1-2H3/t34-/m1/s1.

What are the key properties of ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate?

ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 696.03 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 40732453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).