ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate

C27H27FN2O4 — CID 139927855

IUPACethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
SMILESCCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(OCC)cc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O4/c1-3-32-24-15-21(16-25(17-24)34-14-13-19-5-9-22(28)10-6-19)26(27(31)33-4-2)30-23-11-7-20(18-29)8-12-23/h5-12,15-17,26,30H,3-4,13-14H2,1-2H3
InChIKeySDYCRKKHUDVHPC-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.43
Rot. Bonds11

About ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate

ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate (PubChem CID 139927855) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
PubChem CID139927855
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nameethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
SMILESCCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(OCC)cc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O4/c1-3-32-24-15-21(16-25(17-24)34-14-13-19-5-9-22(28)10-6-19)26(27(31)33-4-2)30-23-11-7-20(18-29)8-12-23/h5-12,15-17,26,30H,3-4,13-14H2,1-2H3
InChIKeySDYCRKKHUDVHPC-UHFFFAOYSA-N
XLogP5.43
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
ethyl 2-(4-fluoroanilino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822527
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023
ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
CID 139927797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate?
The IUPAC name of ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate (CID 139927855) is ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate is CCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(OCC)cc(OCCc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate?
The InChIKey is SDYCRKKHUDVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-3-32-24-15-21(16-25(17-24)34-14-13-19-5-9-22(28)10-6-19)26(27(31)33-4-2)30-23-11-7-20(18-29)8-12-23/h5-12,15-17,26,30H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate?
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate has a molecular weight of 462.52 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate is sourced from PubChem (CID 139927855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).