2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine

C27H29NO3 — CID 71024212

IUPAC2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine
SMILESCC1OC(c2ccc(C(c3ccc(OCc4ccccn4)cc3)C3(C)CCC3)cc2)O1
InChIInChI=1S/C27H29NO3/c1-19-30-26(31-19)22-9-7-20(8-10-22)25(27(2)15-5-16-27)21-11-13-24(14-12-21)29-18-23-6-3-4-17-28-23/h3-4,6-14,17,19,25-26H,5,15-16,18H2,1-2H3
InChIKeyYCZPIPFZSMRMDU-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.37
Rot. Bonds7

About 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine

2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine (PubChem CID 71024212) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine
PubChem CID71024212
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine
SMILESCC1OC(c2ccc(C(c3ccc(OCc4ccccn4)cc3)C3(C)CCC3)cc2)O1
InChIInChI=1S/C27H29NO3/c1-19-30-26(31-19)22-9-7-20(8-10-22)25(27(2)15-5-16-27)21-11-13-24(14-12-21)29-18-23-6-3-4-17-28-23/h3-4,6-14,17,19,25-26H,5,15-16,18H2,1-2H3
InChIKeyYCZPIPFZSMRMDU-UHFFFAOYSA-N
XLogP6.37
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine with MolForge

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Related Compounds

4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739
ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
CID 59026741
2-[[4-[[4-[1-(difluoromethyl)tetrazol-5-yl]phenyl]-(1-methylcyclopropyl)methyl]phenoxy]methyl]pyridine
CID 11640896
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
N-[(2-methyloxolan-2-yl)methyl]-1-[3-(pyridin-2-ylmethoxy)phenyl]methanamine
CID 119160323
N-[[5-(pyridin-2-ylmethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79781849
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
3-methoxy-6-[4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]phenyl]pyridazine
CID 66864843
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763
1-(1-methylcyclopropyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43363176
1-[[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 166284946
2-[[4-[1-(4-pyridin-3-ylphenyl)cyclobutyl]phenoxy]methyl]pyridine
CID 66863853

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine (CID 71024212) is 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine is CC1OC(c2ccc(C(c3ccc(OCc4ccccn4)cc3)C3(C)CCC3)cc2)O1.
What is the InChIKey of 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine?
The InChIKey is YCZPIPFZSMRMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19-30-26(31-19)22-9-7-20(8-10-22)25(27(2)15-5-16-27)21-11-13-24(14-12-21)29-18-23-6-3-4-17-28-23/h3-4,6-14,17,19,25-26H,5,15-16,18H2,1-2H3.
What are the key properties of 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine?
2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine has a molecular weight of 415.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 71024212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).