(4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

C19H18ClF3N2O3 — CID 18835085

About (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835085) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 18835085
• Molecular Formula: C19H18ClF3N2O3
• Molecular Weight: 414.81 g/mol
• Exact Mass: 414.10
• IUPAC Name: (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2c1/C(=N\O)CC(C)(C)C2
• InChI: InChI=1S/C19H18ClF3N2O3/c1-9-15-13(25-27)7-18(2,3)8-14(15)28-16(9)17(26)24-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,27H,7-8H2,1-3H3,(H,24,26)/b25-13-
• InChIKey: WBSCNTOOHAAOMN-MXAYSNPKSA-N
• XLogP: 5.66
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.81
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835085) is (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2c1/C(=N\O)CC(C)(C)C2.

What is the InChIKey of (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is WBSCNTOOHAAOMN-MXAYSNPKSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-9-15-13(25-27)7-18(2,3)8-14(15)28-16(9)17(26)24-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,27H,7-8H2,1-3H3,(H,24,26)/b25-13-.

What are the key properties of (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?

(4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 414.81 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).