[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C24H20ClFN2O6 — CID 25439557

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN2O6/c1-32-21-12-15(24(31)34-14-23(30)27-18-7-3-16(25)4-8-18)2-11-20(21)33-13-22(29)28-19-9-5-17(26)6-10-19/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyGVFAZAHPCIQAGL-UHFFFAOYSA-N
MW486.88 g/mol
LogP4.30
Rot. Bonds9

About [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 25439557) has the molecular formula C24H20ClFN2O6 and a molecular weight of 486.88 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID25439557
Molecular FormulaC24H20ClFN2O6
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN2O6/c1-32-21-12-15(24(31)34-14-23(30)27-18-7-3-16(25)4-8-18)2-11-20(21)33-13-22(29)28-19-9-5-17(26)6-10-19/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyGVFAZAHPCIQAGL-UHFFFAOYSA-N
XLogP4.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 25439557) is [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is GVFAZAHPCIQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O6/c1-32-21-12-15(24(31)34-14-23(30)27-18-7-3-16(25)4-8-18)2-11-20(21)33-13-22(29)28-19-9-5-17(26)6-10-19/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 486.88 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 25439557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).