tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate

C23H22Cl2F3NO5 — CID 54761565

IUPACtert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)C[C@](C[N+](=O)[O-])(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO5/c1-13-7-14(5-6-18(13)20(31)34-21(2,3)4)19(30)11-22(12-29(32)33,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyYUGPWUVTEFNSQG-QFIPXVFZSA-N
MW520.33 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate

tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate (PubChem CID 54761565) has the molecular formula C23H22Cl2F3NO5 and a molecular weight of 520.33 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate
PubChem CID54761565
Molecular FormulaC23H22Cl2F3NO5
Molecular Weight520.33 g/mol
Exact Mass519.08
IUPAC Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)C[C@](C[N+](=O)[O-])(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO5/c1-13-7-14(5-6-18(13)20(31)34-21(2,3)4)19(30)11-22(12-29(32)33,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyYUGPWUVTEFNSQG-QFIPXVFZSA-N
XLogP6.61
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.33
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate (CID 54761565) is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate is Cc1cc(C(=O)C[C@](C[N+](=O)[O-])(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate?
The InChIKey is YUGPWUVTEFNSQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO5/c1-13-7-14(5-6-18(13)20(31)34-21(2,3)4)19(30)11-22(12-29(32)33,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate?
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate has a molecular weight of 520.33 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]-2-methylbenzoate is sourced from PubChem (CID 54761565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).