tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate

C41H40Cl2F3NO5 — CID 86696002

IUPACtert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(c2cc(Cl)cc(Cl)c2)(C(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C41H40Cl2F3NO5/c1-25-20-28(18-19-32(25)36(49)51-38(2,3)4)33(48)24-40(41(44,45)46,29-21-30(42)23-31(43)22-29)35(37(50)52-39(5,6)7)47-34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-23,35H,24H2,1-7H3
InChIKeyGGBATTJJZVCAQU-UHFFFAOYSA-N
MW754.67 g/mol
LogP10.58
Rot. Bonds10

About tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate

tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate (PubChem CID 86696002) has the molecular formula C41H40Cl2F3NO5 and a molecular weight of 754.67 g/mol. Its IUPAC name is tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate
PubChem CID86696002
Molecular FormulaC41H40Cl2F3NO5
Molecular Weight754.67 g/mol
Exact Mass753.22
IUPAC Nametert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(c2cc(Cl)cc(Cl)c2)(C(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C41H40Cl2F3NO5/c1-25-20-28(18-19-32(25)36(49)51-38(2,3)4)33(48)24-40(41(44,45)46,29-21-30(42)23-31(43)22-29)35(37(50)52-39(5,6)7)47-34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-23,35H,24H2,1-7H3
InChIKeyGGBATTJJZVCAQU-UHFFFAOYSA-N
XLogP10.58
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.67
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate (CID 86696002) is tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate is Cc1cc(C(=O)CC(c2cc(Cl)cc(Cl)c2)(C(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate?
The InChIKey is GGBATTJJZVCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Cl2F3NO5/c1-25-20-28(18-19-32(25)36(49)51-38(2,3)4)33(48)24-40(41(44,45)46,29-21-30(42)23-31(43)22-29)35(37(50)52-39(5,6)7)47-34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-23,35H,24H2,1-7H3.
What are the key properties of tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate?
tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate has a molecular weight of 754.67 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(benzhydrylideneamino)-3-(3,5-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(trifluoromethyl)pentanoyl]-2-methylbenzoate is sourced from PubChem (CID 86696002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).