3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C24H19ClF3NO6 — CID 14050043

IUPAC3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCCOCc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClF3NO6/c25-20-13-17(24(26,27)28)7-10-22(20)35-18-8-9-21(29(31)32)19(14-18)23(30)34-12-4-11-33-15-16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12,15H2
InChIKeyOUOVJBWFYWRXLN-UHFFFAOYSA-N
MW509.86 g/mol
LogP6.82
Rot. Bonds10

About 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 14050043) has the molecular formula C24H19ClF3NO6 and a molecular weight of 509.86 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID14050043
Molecular FormulaC24H19ClF3NO6
Molecular Weight509.86 g/mol
Exact Mass509.09
IUPAC Name3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCCOCc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClF3NO6/c25-20-13-17(24(26,27)28)7-10-22(20)35-18-8-9-21(29(31)32)19(14-18)23(30)34-12-4-11-33-15-16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12,15H2
InChIKeyOUOVJBWFYWRXLN-UHFFFAOYSA-N
XLogP6.82
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
1,3-oxazol-5-ylmethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19097250
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 14050043) is 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is O=C(OCCCOCc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is OUOVJBWFYWRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO6/c25-20-13-17(24(26,27)28)7-10-22(20)35-18-8-9-21(29(31)32)19(14-18)23(30)34-12-4-11-33-15-16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12,15H2.
What are the key properties of 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 509.86 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 14050043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).