benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate

C24H20F3NO5 — CID 118876007

IUPACbenzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H20F3NO5/c1-23(2,22(29)32-15-16-7-4-3-5-8-16)17-9-6-10-20(12-17)33-21-13-18(24(25,26)27)11-19(14-21)28(30)31/h3-14H,15H2,1-2H3
InChIKeySTYQKQWZRMHKRZ-UHFFFAOYSA-N
MW459.42 g/mol
LogP6.43
Rot. Bonds7

About benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate

benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 118876007) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
PubChem CID118876007
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Namebenzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H20F3NO5/c1-23(2,22(29)32-15-16-7-4-3-5-8-16)17-9-6-10-20(12-17)33-21-13-18(24(25,26)27)11-19(14-21)28(30)31/h3-14H,15H2,1-2H3
InChIKeySTYQKQWZRMHKRZ-UHFFFAOYSA-N
XLogP6.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.43
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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Related Compounds

1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
CID 168604617
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465527
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate?
The IUPAC name of benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate (CID 118876007) is benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate is CC(C)(C(=O)OCc1ccccc1)c1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1.
What is the InChIKey of benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate?
The InChIKey is STYQKQWZRMHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-23(2,22(29)32-15-16-7-4-3-5-8-16)17-9-6-10-20(12-17)33-21-13-18(24(25,26)27)11-19(14-21)28(30)31/h3-14H,15H2,1-2H3.
What are the key properties of benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate?
benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 459.42 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 118876007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).