ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

C18H16ClNO4 — CID 163380731

IUPACethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCc3cccnc3Cl)cc12
InChIInChI=1S/C18H16ClNO4/c1-3-22-18(21)16-11(2)24-15-7-6-13(9-14(15)16)23-10-12-5-4-8-20-17(12)19/h4-9H,3,10H2,1-2H3
InChIKeyUOMNSYBJZBMFLZ-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.55
Rot. Bonds5

About ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 163380731) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID163380731
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Nameethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCc3cccnc3Cl)cc12
InChIInChI=1S/C18H16ClNO4/c1-3-22-18(21)16-11(2)24-15-7-6-13(9-14(15)16)23-10-12-5-4-8-20-17(12)19/h4-9H,3,10H2,1-2H3
InChIKeyUOMNSYBJZBMFLZ-UHFFFAOYSA-N
XLogP4.55
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
2-chloro-3-[(3,4-dimethylphenoxy)methyl]pyridine
CID 62471198
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[[2-(difluoromethyl)-3-pyridinyl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380991
ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
N-(1-hydroxypropan-2-yl)-5-[(2-methoxy-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 176877102
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 163380731) is ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(OCc3cccnc3Cl)cc12.
What is the InChIKey of ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is UOMNSYBJZBMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-3-22-18(21)16-11(2)24-15-7-6-13(9-14(15)16)23-10-12-5-4-8-20-17(12)19/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 345.78 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 163380731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).