methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate

C25H22F2N2O3 — CID 139927889

IUPACmethyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
SMILESCCc1ccc(OCc2cc(F)ccc2F)c(C(Nc2ccc(C#N)cc2)C(=O)OC)c1
InChIInChI=1S/C25H22F2N2O3/c1-3-16-6-11-23(32-15-18-13-19(26)7-10-22(18)27)21(12-16)24(25(30)31-2)29-20-8-4-17(14-28)5-9-20/h4-13,24,29H,3,15H2,1-2H3
InChIKeyLFLXEOIQHBEACC-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.30
Rot. Bonds8

About methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate

methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate (PubChem CID 139927889) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
PubChem CID139927889
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namemethyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
SMILESCCc1ccc(OCc2cc(F)ccc2F)c(C(Nc2ccc(C#N)cc2)C(=O)OC)c1
InChIInChI=1S/C25H22F2N2O3/c1-3-16-6-11-23(32-15-18-13-19(26)7-10-22(18)27)21(12-16)24(25(30)31-2)29-20-8-4-17(14-28)5-9-20/h4-13,24,29H,3,15H2,1-2H3
InChIKeyLFLXEOIQHBEACC-UHFFFAOYSA-N
XLogP5.30
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate with MolForge

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Related Compounds

2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
1-[5-bromo-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 62369042
(1R)-1-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 78933101
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate?
The IUPAC name of methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate (CID 139927889) is methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate?
The canonical SMILES for methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate is CCc1ccc(OCc2cc(F)ccc2F)c(C(Nc2ccc(C#N)cc2)C(=O)OC)c1.
What is the InChIKey of methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate?
The InChIKey is LFLXEOIQHBEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-3-16-6-11-23(32-15-18-13-19(26)7-10-22(18)27)21(12-16)24(25(30)31-2)29-20-8-4-17(14-28)5-9-20/h4-13,24,29H,3,15H2,1-2H3.
What are the key properties of methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate?
methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate has a molecular weight of 436.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate is sourced from PubChem (CID 139927889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).