ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate

C18H18FNO3 — CID 139144680

IUPACethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](C)C3)nc1C
InChIInChI=1S/C18H18FNO3/c1-4-22-18(21)14-5-6-16(20-11(14)3)15-9-13(19)8-12-7-10(2)23-17(12)15/h5-6,8-10H,4,7H2,1-3H3/t10-/m1/s1
InChIKeyZCBFYBULSKFDBA-SNVBAGLBSA-N
MW315.34 g/mol
LogP3.70
Rot. Bonds3

About ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate

ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate (PubChem CID 139144680) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate
PubChem CID139144680
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nameethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](C)C3)nc1C
InChIInChI=1S/C18H18FNO3/c1-4-22-18(21)14-5-6-16(20-11(14)3)15-9-13(19)8-12-7-10(2)23-17(12)15/h5-6,8-10H,4,7H2,1-3H3/t10-/m1/s1
InChIKeyZCBFYBULSKFDBA-SNVBAGLBSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate (CID 139144680) is ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](C)C3)nc1C.
What is the InChIKey of ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is ZCBFYBULSKFDBA-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-4-22-18(21)14-5-6-16(20-11(14)3)15-9-13(19)8-12-7-10(2)23-17(12)15/h5-6,8-10H,4,7H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate?
ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 139144680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).