2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate

C35H36FN3O6 — CID 168866846

IUPAC2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCOCC5)[nH]4)oc23)c1
InChIInChI=1S/C35H36FN3O6/c1-19-13-24(36)14-20(2)31(19)43-29-8-7-23(35(4,5)45-21(3)40)15-25(29)27-18-39(6)34(41)26-16-30(44-32(26)27)28-17-37-33(38-28)22-9-11-42-12-10-22/h7-8,13-18,22H,9-12H2,1-6H3,(H,37,38)
InChIKeyBXZMTMWVUMKVPR-UHFFFAOYSA-N
MW613.69 g/mol
LogP7.43
Rot. Bonds7

About 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate

2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate (PubChem CID 168866846) has the molecular formula C35H36FN3O6 and a molecular weight of 613.69 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate
PubChem CID168866846
Molecular FormulaC35H36FN3O6
Molecular Weight613.69 g/mol
Exact Mass613.26
IUPAC Name2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCOCC5)[nH]4)oc23)c1
InChIInChI=1S/C35H36FN3O6/c1-19-13-24(36)14-20(2)31(19)43-29-8-7-23(35(4,5)45-21(3)40)15-25(29)27-18-39(6)34(41)26-16-30(44-32(26)27)28-17-37-33(38-28)22-9-11-42-12-10-22/h7-8,13-18,22H,9-12H2,1-6H3,(H,37,38)
InChIKeyBXZMTMWVUMKVPR-UHFFFAOYSA-N
XLogP7.43
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate?
The IUPAC name of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate (CID 168866846) is 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate.
What is the SMILES notation for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate?
The canonical SMILES for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate is CC(=O)OC(C)(C)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCOCC5)[nH]4)oc23)c1.
What is the InChIKey of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate?
The InChIKey is BXZMTMWVUMKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O6/c1-19-13-24(36)14-20(2)31(19)43-29-8-7-23(35(4,5)45-21(3)40)15-25(29)27-18-39(6)34(41)26-16-30(44-32(26)27)28-17-37-33(38-28)22-9-11-42-12-10-22/h7-8,13-18,22H,9-12H2,1-6H3,(H,37,38).
What are the key properties of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate?
2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate has a molecular weight of 613.69 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-[2-(oxan-4-yl)-1H-imidazol-5-yl]-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]propan-2-yl acetate is sourced from PubChem (CID 168866846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).