(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C24H22F5NO4 — CID 67220167

IUPAC(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCCCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F5NO4/c1-2-3-12-34-15-8-9-17(19(13-15)24(27,28)29)22(33)30-11-10-23(25,26)18(14-21(31)32)16-6-4-5-7-20(16)30/h4-9,13-14H,2-3,10-12H2,1H3,(H,31,32)/b18-14-
InChIKeyAHIFYIOGBDRVFD-JXAWBTAJSA-N
MW483.43 g/mol
LogP6.04
Rot. Bonds6

About (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67220167) has the molecular formula C24H22F5NO4 and a molecular weight of 483.43 g/mol. Its IUPAC name is (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
PubChem CID67220167
Molecular FormulaC24H22F5NO4
Molecular Weight483.43 g/mol
Exact Mass483.15
IUPAC Name(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCCCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F5NO4/c1-2-3-12-34-15-8-9-17(19(13-15)24(27,28)29)22(33)30-11-10-23(25,26)18(14-21(31)32)16-6-4-5-7-20(16)30/h4-9,13-14H,2-3,10-12H2,1H3,(H,31,32)/b18-14-
InChIKeyAHIFYIOGBDRVFD-JXAWBTAJSA-N
XLogP6.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67220167) is (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is CCCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The InChIKey is AHIFYIOGBDRVFD-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H22F5NO4/c1-2-3-12-34-15-8-9-17(19(13-15)24(27,28)29)22(33)30-11-10-23(25,26)18(14-21(31)32)16-6-4-5-7-20(16)30/h4-9,13-14H,2-3,10-12H2,1H3,(H,31,32)/b18-14-.
What are the key properties of (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 483.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67220167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).