2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate

C20H18ClF3N2O4 — CID 76870565

About 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate

2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 76870565) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
• PubChem CID: 76870565
• Molecular Formula: C20H18ClF3N2O4
• Molecular Weight: 442.82 g/mol
• Exact Mass: 442.09
• IUPAC Name: 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
• SMILES: COCCOC(=O)Nc1cccc(NC(=O)C=Cc2cc(C(F)(F)F)ccc2Cl)c1
• InChI: InChI=1S/C20H18ClF3N2O4/c1-29-9-10-30-19(28)26-16-4-2-3-15(12-16)25-18(27)8-5-13-11-14(20(22,23)24)6-7-17(13)21/h2-8,11-12H,9-10H2,1H3,(H,25,27)(H,26,28)
• InChIKey: NFKBTMSUEPYHHY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.82
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate (CID 76870565) is 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate is COCCOC(=O)Nc1cccc(NC(=O)C=Cc2cc(C(F)(F)F)ccc2Cl)c1.

What is the InChIKey of 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate?

The InChIKey is NFKBTMSUEPYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-29-9-10-30-19(28)26-16-4-2-3-15(12-16)25-18(27)8-5-13-11-14(20(22,23)24)6-7-17(13)21/h2-8,11-12H,9-10H2,1H3,(H,25,27)(H,26,28).

What are the key properties of 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate?

2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 442.82 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 76870565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).