chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate

C15H18ClNO5 — CID 70373844

IUPACchloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate
SMILESCOC(CN(C)Cc1c(C(=O)OCl)oc2ccccc12)OC
InChIInChI=1S/C15H18ClNO5/c1-17(9-13(19-2)20-3)8-11-10-6-4-5-7-12(10)21-14(11)15(18)22-16/h4-7,13H,8-9H2,1-3H3
InChIKeyFMLFNZBNSBMOPW-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.79
Rot. Bonds7

About chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate

chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate (PubChem CID 70373844) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namechloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate
PubChem CID70373844
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Namechloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate
SMILESCOC(CN(C)Cc1c(C(=O)OCl)oc2ccccc12)OC
InChIInChI=1S/C15H18ClNO5/c1-17(9-13(19-2)20-3)8-11-10-6-4-5-7-12(10)21-14(11)15(18)22-16/h4-7,13H,8-9H2,1-3H3
InChIKeyFMLFNZBNSBMOPW-UHFFFAOYSA-N
XLogP2.79
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 81037059
1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one
CID 115480642
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551738
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551737
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551740
[4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 3095519
3-[[butan-2-yl(methyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63574192
[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7033462
3-[[methyl(2-methylbutan-2-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63959061
2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 154774645

Frequently Asked Questions

What is the IUPAC name of chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate (CID 70373844) is chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate is COC(CN(C)Cc1c(C(=O)OCl)oc2ccccc12)OC.
What is the InChIKey of chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is FMLFNZBNSBMOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-17(9-13(19-2)20-3)8-11-10-6-4-5-7-12(10)21-14(11)15(18)22-16/h4-7,13H,8-9H2,1-3H3.
What are the key properties of chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate?
chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 327.76 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70373844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).