N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide

C21H17F2NO5 — CID 42317263

IUPACN-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide
SMILESCOc1cccc(COc2coc(C(=O)NCc3c(F)cccc3F)cc2=O)c1
InChIInChI=1S/C21H17F2NO5/c1-27-14-5-2-4-13(8-14)11-28-20-12-29-19(9-18(20)25)21(26)24-10-15-16(22)6-3-7-17(15)23/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyMNIDFYWPSGDBIX-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.44
Rot. Bonds7

About N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide

N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide (PubChem CID 42317263) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide
PubChem CID42317263
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide
SMILESCOc1cccc(COc2coc(C(=O)NCc3c(F)cccc3F)cc2=O)c1
InChIInChI=1S/C21H17F2NO5/c1-27-14-5-2-4-13(8-14)11-28-20-12-29-19(9-18(20)25)21(26)24-10-15-16(22)6-3-7-17(15)23/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyMNIDFYWPSGDBIX-UHFFFAOYSA-N
XLogP3.44
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7856384
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CID 2358795
CID 2358795
CID 2438689
CID 2438689
CID 7486093
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CID 8742418
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CID 16282557
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CID 16725178
CID 16725178

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide (CID 42317263) is N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide is COc1cccc(COc2coc(C(=O)NCc3c(F)cccc3F)cc2=O)c1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide?
The InChIKey is MNIDFYWPSGDBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-27-14-5-2-4-13(8-14)11-28-20-12-29-19(9-18(20)25)21(26)24-10-15-16(22)6-3-7-17(15)23/h2-9,12H,10-11H2,1H3,(H,24,26).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide?
N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide has a molecular weight of 401.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide is sourced from PubChem (CID 42317263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).