2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C30H27Cl2F3N2O9 — CID 70137202

IUPAC2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3NO7.C12H14ClNO2/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-8H,2,9H2,1H3;3-6H,7-8H2,1-2H3
InChIKeyRSJCXTCSCDKRGL-UHFFFAOYSA-N
MW687.45 g/mol
LogP7.42
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 70137202) has the molecular formula C30H27Cl2F3N2O9 and a molecular weight of 687.45 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID70137202
Molecular FormulaC30H27Cl2F3N2O9
Molecular Weight687.45 g/mol
Exact Mass686.10
IUPAC Name2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3NO7.C12H14ClNO2/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-8H,2,9H2,1H3;3-6H,7-8H2,1-2H3
InChIKeyRSJCXTCSCDKRGL-UHFFFAOYSA-N
XLogP7.42
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.45
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate 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

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 70136092
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
CID 70135674
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
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 70137202) is 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is CC1(C)CON(Cc2ccccc2Cl)C1=O.CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is RSJCXTCSCDKRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO7.C12H14ClNO2/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-8H,2,9H2,1H3;3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 687.45 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 70137202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).