tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate

C31H31NO5 — CID 167478711

IUPACtert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c1
InChIInChI=1S/C31H31NO5/c1-31(2,3)37-29(33)22-34-26-16-10-15-25(19-26)27-17-18-28(35-20-23-11-6-4-7-12-23)32-30(27)36-21-24-13-8-5-9-14-24/h4-19H,20-22H2,1-3H3
InChIKeyMSANRYXGCLFZDJ-UHFFFAOYSA-N
MW497.59 g/mol
LogP6.63
Rot. Bonds10

About tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate

tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate (PubChem CID 167478711) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
PubChem CID167478711
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Nametert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c1
InChIInChI=1S/C31H31NO5/c1-31(2,3)37-29(33)22-34-26-16-10-15-25(19-26)27-17-18-28(35-20-23-11-6-4-7-12-23)32-30(27)36-21-24-13-8-5-9-14-24/h4-19H,20-22H2,1-3H3
InChIKeyMSANRYXGCLFZDJ-UHFFFAOYSA-N
XLogP6.63
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175911001
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016404
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate (CID 167478711) is tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate?
The InChIKey is MSANRYXGCLFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c1-31(2,3)37-29(33)22-34-26-16-10-15-25(19-26)27-17-18-28(35-20-23-11-6-4-7-12-23)32-30(27)36-21-24-13-8-5-9-14-24/h4-19H,20-22H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate?
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate has a molecular weight of 497.59 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 167478711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).