2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate

C24H19ClF3NO6 — CID 54163100

IUPAC2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
SMILESO=C(Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCCOCc1ccccc1
InChIInChI=1S/C24H19ClF3NO6/c25-20-14-18(24(26,27)28)6-9-22(20)35-19-7-8-21(29(31)32)17(12-19)13-23(30)34-11-10-33-15-16-4-2-1-3-5-16/h1-9,12,14H,10-11,13,15H2
InChIKeyOPUCRDQJHFSDIK-UHFFFAOYSA-N
MW509.86 g/mol
LogP6.36
Rot. Bonds10

About 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate

2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate (PubChem CID 54163100) has the molecular formula C24H19ClF3NO6 and a molecular weight of 509.86 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
PubChem CID54163100
Molecular FormulaC24H19ClF3NO6
Molecular Weight509.86 g/mol
Exact Mass509.09
IUPAC Name2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
SMILESO=C(Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCCOCc1ccccc1
InChIInChI=1S/C24H19ClF3NO6/c25-20-14-18(24(26,27)28)6-9-22(20)35-19-7-8-21(29(31)32)17(12-19)13-23(30)34-11-10-33-15-16-4-2-1-3-5-16/h1-9,12,14H,10-11,13,15H2
InChIKeyOPUCRDQJHFSDIK-UHFFFAOYSA-N
XLogP6.36
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 ≤ 56.36
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'}

Analyze 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
CID 70539959
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate?
The IUPAC name of 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate (CID 54163100) is 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate.
What is the SMILES notation for 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate?
The canonical SMILES for 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate is O=C(Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate?
The InChIKey is OPUCRDQJHFSDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO6/c25-20-14-18(24(26,27)28)6-9-22(20)35-19-7-8-21(29(31)32)17(12-19)13-23(30)34-11-10-33-15-16-4-2-1-3-5-16/h1-9,12,14H,10-11,13,15H2.
What are the key properties of 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate?
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate has a molecular weight of 509.86 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate is sourced from PubChem (CID 54163100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).