[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C22H22ClFN2O5 — CID 16517096

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H22ClFN2O5/c1-14(2)31-21-18(23)11-15(12-19(21)29-3)22(28)30-13-20(27)26(10-4-9-25)17-7-5-16(24)6-8-17/h5-8,11-12,14H,4,10,13H2,1-3H3
InChIKeyTXTSONJQTAQSBX-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.38
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16517096) has the molecular formula C22H22ClFN2O5 and a molecular weight of 448.88 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID16517096
Molecular FormulaC22H22ClFN2O5
Molecular Weight448.88 g/mol
Exact Mass448.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H22ClFN2O5/c1-14(2)31-21-18(23)11-15(12-19(21)29-3)22(28)30-13-20(27)26(10-4-9-25)17-7-5-16(24)6-8-17/h5-8,11-12,14H,4,10,13H2,1-3H3
InChIKeyTXTSONJQTAQSBX-UHFFFAOYSA-N
XLogP4.38
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 16503076
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711704
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
2-(2-bromo-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 4844962

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 16517096) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc(Cl)c1OC(C)C.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is TXTSONJQTAQSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O5/c1-14(2)31-21-18(23)11-15(12-19(21)29-3)22(28)30-13-20(27)26(10-4-9-25)17-7-5-16(24)6-8-17/h5-8,11-12,14H,4,10,13H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 448.88 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).