benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

C26H25FN2O5 — CID 70004559

IUPACbenzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)OCc2ccccc2)c(F)cc1OCCO
InChIInChI=1S/C26H25FN2O5/c1-2-32-23-14-21(22(27)15-24(23)33-13-12-30)25(29-20-10-8-18(16-28)9-11-20)26(31)34-17-19-6-4-3-5-7-19/h3-11,14-15,25,29-30H,2,12-13,17H2,1H3
InChIKeyNGIAYTCLPXOERV-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.36
Rot. Bonds11

About benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (PubChem CID 70004559) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
PubChem CID70004559
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Namebenzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)OCc2ccccc2)c(F)cc1OCCO
InChIInChI=1S/C26H25FN2O5/c1-2-32-23-14-21(22(27)15-24(23)33-13-12-30)25(29-20-10-8-18(16-28)9-11-20)26(31)34-17-19-6-4-3-5-7-19/h3-11,14-15,25,29-30H,2,12-13,17H2,1H3
InChIKeyNGIAYTCLPXOERV-UHFFFAOYSA-N
XLogP4.36
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 149431744
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
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
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
CID 22871022
ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate
CID 70003925
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?
The IUPAC name of benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (CID 70004559) is benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.
What is the SMILES notation for benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?
The canonical SMILES for benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is CCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)OCc2ccccc2)c(F)cc1OCCO.
What is the InChIKey of benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?
The InChIKey is NGIAYTCLPXOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-2-32-23-14-21(22(27)15-24(23)33-13-12-30)25(29-20-10-8-18(16-28)9-11-20)26(31)34-17-19-6-4-3-5-7-19/h3-11,14-15,25,29-30H,2,12-13,17H2,1H3.
What are the key properties of benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate has a molecular weight of 464.49 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is sourced from PubChem (CID 70004559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).