2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid

C19H22F3NO7 — CID 66593987

IUPAC2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid
SMILESCCN(CC)C(=O)CC(CC(=O)c1ccc(OC)c(C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H22F3NO7/c1-4-23(5-2)15(25)10-18(16(26)27,17(28)29)9-13(24)11-6-7-14(30-3)12(8-11)19(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyFPDWBUOVTQJGIK-UHFFFAOYSA-N
MW433.38 g/mol
LogP2.70
Rot. Bonds10

About 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid

2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid (PubChem CID 66593987) has the molecular formula C19H22F3NO7 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid
PubChem CID66593987
Molecular FormulaC19H22F3NO7
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid
SMILESCCN(CC)C(=O)CC(CC(=O)c1ccc(OC)c(C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H22F3NO7/c1-4-23(5-2)15(25)10-18(16(26)27,17(28)29)9-13(24)11-6-7-14(30-3)12(8-11)19(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyFPDWBUOVTQJGIK-UHFFFAOYSA-N
XLogP2.70
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 67582144
3-hydroxy-4-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid (CID 66593987) is 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid is CCN(CC)C(=O)CC(CC(=O)c1ccc(OC)c(C(F)(F)F)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid?
The InChIKey is FPDWBUOVTQJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO7/c1-4-23(5-2)15(25)10-18(16(26)27,17(28)29)9-13(24)11-6-7-14(30-3)12(8-11)19(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid?
2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid has a molecular weight of 433.38 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid is sourced from PubChem (CID 66593987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).