(2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid

C27H26F5NO6 — CID 67220425

About (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid

(2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid (PubChem CID 67220425) has the molecular formula C27H26F5NO6 and a molecular weight of 555.50 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid
• PubChem CID: 67220425
• Molecular Formula: C27H26F5NO6
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid
• SMILES: C/C(C(=O)O)=C1\c2ccccc2N(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2C(F)(F)F)CCC1(F)F
• InChI: InChI=1S/C27H26F5NO6/c1-15(24(36)37)22-18-7-5-6-8-20(18)33(12-11-26(22,28)29)23(35)17-10-9-16(13-19(17)27(30,31)32)38-14-21(34)39-25(2,3)4/h5-10,13H,11-12,14H2,1-4H3,(H,36,37)/b22-15-
• InChIKey: KZRYXEVMATVAQS-JCMHNJIXSA-N
• XLogP: 5.97
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid?

The IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid (CID 67220425) is (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid.

What is the SMILES notation for (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid?

The canonical SMILES for (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid is C/C(C(=O)O)=C1\c2ccccc2N(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2C(F)(F)F)CCC1(F)F.

What is the InChIKey of (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid?

The InChIKey is KZRYXEVMATVAQS-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H26F5NO6/c1-15(24(36)37)22-18-7-5-6-8-20(18)33(12-11-26(22,28)29)23(35)17-10-9-16(13-19(17)27(30,31)32)38-14-21(34)39-25(2,3)4/h5-10,13H,11-12,14H2,1-4H3,(H,36,37)/b22-15-.

What are the key properties of (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid?

(2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid has a molecular weight of 555.50 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4,4-difluoro-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propanoic acid is sourced from PubChem (CID 67220425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).