methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate

C26H21NO7 — CID 54730349

IUPACmethyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1c(O)cc(-c2ccc(OCc3cccnc3)cc2)oc1=O
InChIInChI=1S/C26H21NO7/c1-31-25(29)21-7-3-2-6-19(21)16-33-24-22(28)13-23(34-26(24)30)18-8-10-20(11-9-18)32-15-17-5-4-12-27-14-17/h2-14,28H,15-16H2,1H3
InChIKeyQFRHBXYHANXJAO-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.35
Rot. Bonds8

About methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate

methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate (PubChem CID 54730349) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate
PubChem CID54730349
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Namemethyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1c(O)cc(-c2ccc(OCc3cccnc3)cc2)oc1=O
InChIInChI=1S/C26H21NO7/c1-31-25(29)21-7-3-2-6-19(21)16-33-24-22(28)13-23(34-26(24)30)18-8-10-20(11-9-18)32-15-17-5-4-12-27-14-17/h2-14,28H,15-16H2,1H3
InChIKeyQFRHBXYHANXJAO-UHFFFAOYSA-N
XLogP4.35
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate with MolForge

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Related Compounds

4-hydroxy-3-(1-phenylpropyl)-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
CID 54681354
methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
CID 54710562
methyl 2-phenyl-4-(pyridin-3-ylmethoxy)benzoate
CID 10805572
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95567478
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
N-[(3-methoxyphenyl)methyl]-2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 60525181
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate (CID 54730349) is methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate is COC(=O)c1ccccc1COc1c(O)cc(-c2ccc(OCc3cccnc3)cc2)oc1=O.
What is the InChIKey of methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate?
The InChIKey is QFRHBXYHANXJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-31-25(29)21-7-3-2-6-19(21)16-33-24-22(28)13-23(34-26(24)30)18-8-10-20(11-9-18)32-15-17-5-4-12-27-14-17/h2-14,28H,15-16H2,1H3.
What are the key properties of methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate?
methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 54730349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).