tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate

C27H26F5NO6 — CID 148550243

About tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate

tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate (PubChem CID 148550243) has the molecular formula C27H26F5NO6 and a molecular weight of 555.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate
• PubChem CID: 148550243
• Molecular Formula: C27H26F5NO6
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.17
• IUPAC Name: tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate
• SMILES: COC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2C(F)(F)F)CCC1(F)F
• InChI: InChI=1S/C27H26F5NO6/c1-25(2,3)39-23(35)15-38-16-9-10-18(20(13-16)27(30,31)32)24(36)33-12-11-26(28,29)19(14-22(34)37-4)17-7-5-6-8-21(17)33/h5-10,13-14H,11-12,15H2,1-4H3/b19-14-
• InChIKey: RVNORSADYXUMRK-RGEXLXHISA-N
• XLogP: 5.67
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate (CID 148550243) is tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate is COC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2C(F)(F)F)CCC1(F)F.

What is the InChIKey of tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate?

The InChIKey is RVNORSADYXUMRK-RGEXLXHISA-N. The full InChI is InChI=1S/C27H26F5NO6/c1-25(2,3)39-23(35)15-38-16-9-10-18(20(13-16)27(30,31)32)24(36)33-12-11-26(28,29)19(14-22(34)37-4)17-7-5-6-8-21(17)33/h5-10,13-14H,11-12,15H2,1-4H3/b19-14-.

What are the key properties of tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate?

tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 555.50 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(5Z)-4,4-difluoro-5-(2-methoxy-2-oxoethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 148550243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).