propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate

C22H25FN2O4 — CID 70003110

IUPACpropan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
SMILESCCOc1cc(OCC)c(F)c(C(Nc2ccc(C#N)cc2)C(=O)OC(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-5-27-17-11-18(20(23)19(12-17)28-6-2)21(22(26)29-14(3)4)25-16-9-7-15(13-24)8-10-16/h7-12,14,21,25H,5-6H2,1-4H3
InChIKeyLNJSTDDULQNJJK-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.60
Rot. Bonds9

About propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate

propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate (PubChem CID 70003110) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
PubChem CID70003110
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namepropan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
SMILESCCOc1cc(OCC)c(F)c(C(Nc2ccc(C#N)cc2)C(=O)OC(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-5-27-17-11-18(20(23)19(12-17)28-6-2)21(22(26)29-14(3)4)25-16-9-7-15(13-24)8-10-16/h7-12,14,21,25H,5-6H2,1-4H3
InChIKeyLNJSTDDULQNJJK-UHFFFAOYSA-N
XLogP4.60
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
CID 15967044
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815212
methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
CID 139927889
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539
2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid
CID 87905047

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate?
The IUPAC name of propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate (CID 70003110) is propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate?
The canonical SMILES for propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate is CCOc1cc(OCC)c(F)c(C(Nc2ccc(C#N)cc2)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate?
The InChIKey is LNJSTDDULQNJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-5-27-17-11-18(20(23)19(12-17)28-6-2)21(22(26)29-14(3)4)25-16-9-7-15(13-24)8-10-16/h7-12,14,21,25H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate?
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate has a molecular weight of 400.45 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate is sourced from PubChem (CID 70003110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).