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

C18H13ClF3NO7 — CID 19827374

IUPAC(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)CCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3NO7/c1-28-16(24)6-7-29-17(25)12-9-11(3-4-14(12)23(26)27)30-15-5-2-10(8-13(15)19)18(20,21)22/h2-5,8-9H,6-7H2,1H3
InChIKeyLOXIXIVCSACZJB-UHFFFAOYSA-N
MW447.75 g/mol
LogP4.78
Rot. Bonds7

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

(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 19827374) has the molecular formula C18H13ClF3NO7 and a molecular weight of 447.75 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID19827374
Molecular FormulaC18H13ClF3NO7
Molecular Weight447.75 g/mol
Exact Mass447.03
IUPAC Name(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)CCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3NO7/c1-28-16(24)6-7-29-17(25)12-9-11(3-4-14(12)23(26)27)30-15-5-2-10(8-13(15)19)18(20,21)22/h2-5,8-9H,6-7H2,1H3
InChIKeyLOXIXIVCSACZJB-UHFFFAOYSA-N
XLogP4.78
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[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
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
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
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
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
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 19827374) is (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is COC(=O)CCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is LOXIXIVCSACZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO7/c1-28-16(24)6-7-29-17(25)12-9-11(3-4-14(12)23(26)27)30-15-5-2-10(8-13(15)19)18(20,21)22/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 447.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 19827374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).