[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone

C27H30N2O5 — CID 59634040

IUPAC[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(OCCO)cn4)C3)cc2OC)cc1
InChIInChI=1S/C27H30N2O5/c1-3-19-4-6-20(7-5-19)18-34-25-11-8-21(14-26(25)32-2)22-16-29(17-22)27(31)24-10-9-23(15-28-24)33-13-12-30/h4-11,14-15,22,30H,3,12-13,16-18H2,1-2H3
InChIKeyXYOJZGGXDBUXIY-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.84
Rot. Bonds10

About [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone

[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone (PubChem CID 59634040) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone
PubChem CID59634040
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(OCCO)cn4)C3)cc2OC)cc1
InChIInChI=1S/C27H30N2O5/c1-3-19-4-6-20(7-5-19)18-34-25-11-8-21(14-26(25)32-2)22-16-29(17-22)27(31)24-10-9-23(15-28-24)33-13-12-30/h4-11,14-15,22,30H,3,12-13,16-18H2,1-2H3
InChIKeyXYOJZGGXDBUXIY-UHFFFAOYSA-N
XLogP3.84
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone?
The IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone (CID 59634040) is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone is CCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(OCCO)cn4)C3)cc2OC)cc1.
What is the InChIKey of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone?
The InChIKey is XYOJZGGXDBUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-19-4-6-20(7-5-19)18-34-25-11-8-21(14-26(25)32-2)22-16-29(17-22)27(31)24-10-9-23(15-28-24)33-13-12-30/h4-11,14-15,22,30H,3,12-13,16-18H2,1-2H3.
What are the key properties of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone?
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone has a molecular weight of 462.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[5-(2-hydroxyethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 59634040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).