[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate

C24H17F6NO4 — CID 101172812

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
SMILESCc1ccc(C(C)(OC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H17F6NO4/c1-14-3-7-16(8-4-14)22(2,35-21(32)15-5-9-20(10-6-15)31(33)34)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30/h3-13H,1-2H3
InChIKeyWOOYCAFKLZTYAL-UHFFFAOYSA-N
MW497.39 g/mol
LogP7.06
Rot. Bonds5

About [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate

[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate (PubChem CID 101172812) has the molecular formula C24H17F6NO4 and a molecular weight of 497.39 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
PubChem CID101172812
Molecular FormulaC24H17F6NO4
Molecular Weight497.39 g/mol
Exact Mass497.11
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
SMILESCc1ccc(C(C)(OC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H17F6NO4/c1-14-3-7-16(8-4-14)22(2,35-21(32)15-5-9-20(10-6-15)31(33)34)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30/h3-13H,1-2H3
InChIKeyWOOYCAFKLZTYAL-UHFFFAOYSA-N
XLogP7.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
CID 10002085
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate (CID 101172812) is [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate is Cc1ccc(C(C)(OC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate?
The InChIKey is WOOYCAFKLZTYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO4/c1-14-3-7-16(8-4-14)22(2,35-21(32)15-5-9-20(10-6-15)31(33)34)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30/h3-13H,1-2H3.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate?
[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate has a molecular weight of 497.39 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 101172812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).