methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate

C26H21ClN2O6 — CID 66877661

IUPACmethyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C26H21ClN2O6/c1-33-26(32)20-13-18(27)9-10-21(20)29-25(31)15-34-14-24(30)28-19-7-4-6-16(11-19)23-12-17-5-2-3-8-22(17)35-23/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyJJDXYQLDJGGAMO-UHFFFAOYSA-N
MW492.92 g/mol
LogP5.13
Rot. Bonds8

About methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate

methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate (PubChem CID 66877661) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
PubChem CID66877661
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Namemethyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C26H21ClN2O6/c1-33-26(32)20-13-18(27)9-10-21(20)29-25(31)15-34-14-24(30)28-19-7-4-6-16(11-19)23-12-17-5-2-3-8-22(17)35-23/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyJJDXYQLDJGGAMO-UHFFFAOYSA-N
XLogP5.13
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate with MolForge

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Related Compounds

methyl 5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877597
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
CID 66877598
CID 66877598
methyl 2-[2-[4-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]benzoate
CID 19371200
methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 66877283
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877480
methyl 3-(5-chloro-1-benzofuran-2-yl)benzoate
CID 172602986
2-[2-(2-methoxycarbonyl-4-phenylanilino)-2-oxoethoxy]acetic acid
CID 51040149
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate (CID 66877661) is methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2cc3ccccc3o2)c1.
What is the InChIKey of methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The InChIKey is JJDXYQLDJGGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-33-26(32)20-13-18(27)9-10-21(20)29-25(31)15-34-14-24(30)28-19-7-4-6-16(11-19)23-12-17-5-2-3-8-22(17)35-23/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate has a molecular weight of 492.92 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 66877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).