methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate

C19H21NO3 — CID 66509286

IUPACmethyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2-c2cccnc2)CCOCC1
InChIInChI=1S/C19H21NO3/c1-22-18(21)19(8-11-23-12-9-19)13-15-5-2-3-7-17(15)16-6-4-10-20-14-16/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyFNNKZAOSTGFTGW-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate

methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate (PubChem CID 66509286) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate
PubChem CID66509286
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2-c2cccnc2)CCOCC1
InChIInChI=1S/C19H21NO3/c1-22-18(21)19(8-11-23-12-9-19)13-15-5-2-3-7-17(15)16-6-4-10-20-14-16/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyFNNKZAOSTGFTGW-UHFFFAOYSA-N
XLogP3.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate (CID 66509286) is methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate is COC(=O)C1(Cc2ccccc2-c2cccnc2)CCOCC1.
What is the InChIKey of methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate?
The InChIKey is FNNKZAOSTGFTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-18(21)19(8-11-23-12-9-19)13-15-5-2-3-7-17(15)16-6-4-10-20-14-16/h2-7,10,14H,8-9,11-13H2,1H3.
What are the key properties of methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate?
methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate is sourced from PubChem (CID 66509286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).