4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile

C30H29FN2O5 — CID 146199235

IUPAC4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCC(CCc3ccc4c(c3)OCCO4)CC2)c(-c2ccc(F)cc2O)c1
InChIInChI=1S/C30H29FN2O5/c31-23-5-6-24(26(34)17-23)25-15-22(18-32)4-7-27(25)38-19-30(35)33-11-9-20(10-12-33)1-2-21-3-8-28-29(16-21)37-14-13-36-28/h3-8,15-17,20,34H,1-2,9-14,19H2
InChIKeyFHLDPTCBPGUJLG-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.09
Rot. Bonds7

About 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile

4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile (PubChem CID 146199235) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile
PubChem CID146199235
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCC(CCc3ccc4c(c3)OCCO4)CC2)c(-c2ccc(F)cc2O)c1
InChIInChI=1S/C30H29FN2O5/c31-23-5-6-24(26(34)17-23)25-15-22(18-32)4-7-27(25)38-19-30(35)33-11-9-20(10-12-33)1-2-21-3-8-28-29(16-21)37-14-13-36-28/h3-8,15-17,20,34H,1-2,9-14,19H2
InChIKeyFHLDPTCBPGUJLG-UHFFFAOYSA-N
XLogP5.09
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile?
The IUPAC name of 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile (CID 146199235) is 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile is N#Cc1ccc(OCC(=O)N2CCC(CCc3ccc4c(c3)OCCO4)CC2)c(-c2ccc(F)cc2O)c1.
What is the InChIKey of 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile?
The InChIKey is FHLDPTCBPGUJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c31-23-5-6-24(26(34)17-23)25-15-22(18-32)4-7-27(25)38-19-30(35)33-11-9-20(10-12-33)1-2-21-3-8-28-29(16-21)37-14-13-36-28/h3-8,15-17,20,34H,1-2,9-14,19H2.
What are the key properties of 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile?
4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile has a molecular weight of 516.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile is sourced from PubChem (CID 146199235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).