ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate

C27H29NO3 — CID 59026741

IUPACethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1
InChIInChI=1S/C27H29NO3/c1-3-30-26(29)22-10-8-20(9-11-22)25(27(2)16-6-17-27)21-12-14-24(15-13-21)31-19-23-7-4-5-18-28-23/h4-5,7-15,18,25H,3,6,16-17,19H2,1-2H3
InChIKeyFLWCBGPZBFADAG-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.16
Rot. Bonds8

About ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate

ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate (PubChem CID 59026741) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
PubChem CID59026741
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1
InChIInChI=1S/C27H29NO3/c1-3-30-26(29)22-10-8-20(9-11-22)25(27(2)16-6-17-27)21-12-14-24(15-13-21)31-19-23-7-4-5-18-28-23/h4-5,7-15,18,25H,3,6,16-17,19H2,1-2H3
InChIKeyFLWCBGPZBFADAG-UHFFFAOYSA-N
XLogP6.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate with MolForge

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Related Compounds

4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739
2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine
CID 71024212
2-[[4-[[4-[1-(difluoromethyl)tetrazol-5-yl]phenyl]-(1-methylcyclopropyl)methyl]phenoxy]methyl]pyridine
CID 11640896
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopentyl]benzoic acid
CID 66864364
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 169229591
N-methyl-N-(2-methylpropyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 71998783
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763
N-cyclopropyl-4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzamide
CID 66864205
4-(pyridin-2-ylmethoxy)benzenecarbothioamide
CID 24690240
N-[2-(methylamino)propyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 120828245

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The IUPAC name of ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate (CID 59026741) is ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The canonical SMILES for ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate is CCOC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1.
What is the InChIKey of ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The InChIKey is FLWCBGPZBFADAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-3-30-26(29)22-10-8-20(9-11-22)25(27(2)16-6-17-27)21-12-14-24(15-13-21)31-19-23-7-4-5-18-28-23/h4-5,7-15,18,25H,3,6,16-17,19H2,1-2H3.
What are the key properties of ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate has a molecular weight of 415.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate is sourced from PubChem (CID 59026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).