methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate

C24H21Cl2F3N2O4 — CID 175052038

About methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate

methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate (PubChem CID 175052038) has the molecular formula C24H21Cl2F3N2O4 and a molecular weight of 529.34 g/mol. Its IUPAC name is methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
• PubChem CID: 175052038
• Molecular Formula: C24H21Cl2F3N2O4
• Molecular Weight: 529.34 g/mol
• Exact Mass: 528.08
• IUPAC Name: methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CNC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
• InChI: InChI=1S/C24H21Cl2F3N2O4/c1-34-20(32)11-15-7-9-16(10-8-15)14-30-22(33)31-18-12-19(25)21(17-5-3-2-4-6-17)23(26,13-18)35-24(27,28)29/h2-10,12H,11,13-14H2,1H3,(H2,30,31,33)
• InChIKey: JQALJEMZDUYLDY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate (CID 175052038) is methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1.

What is the InChIKey of methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The InChIKey is JQALJEMZDUYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O4/c1-34-20(32)11-15-7-9-16(10-8-15)14-30-22(33)31-18-12-19(25)21(17-5-3-2-4-6-17)23(26,13-18)35-24(27,28)29/h2-10,12H,11,13-14H2,1H3,(H2,30,31,33).

What are the key properties of methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate has a molecular weight of 529.34 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 175052038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).