ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate

C26H22ClNO5 — CID 70985006

IUPACethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3oc4ccccc4c3C)cc2)c(Cl)c1
InChIInChI=1S/C26H22ClNO5/c1-3-31-24(29)15-17-8-13-23(21(27)14-17)32-19-11-9-18(10-12-19)28-26(30)25-16(2)20-6-4-5-7-22(20)33-25/h4-14H,3,15H2,1-2H3,(H,28,30)
InChIKeyIIWHVAIPWQXDKO-UHFFFAOYSA-N
MW463.92 g/mol
LogP6.54
Rot. Bonds7

About ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate

ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate (PubChem CID 70985006) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
PubChem CID70985006
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Nameethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3oc4ccccc4c3C)cc2)c(Cl)c1
InChIInChI=1S/C26H22ClNO5/c1-3-31-24(29)15-17-8-13-23(21(27)14-17)32-19-11-9-18(10-12-19)28-26(30)25-16(2)20-6-4-5-7-22(20)33-25/h4-14H,3,15H2,1-2H3,(H,28,30)
InChIKeyIIWHVAIPWQXDKO-UHFFFAOYSA-N
XLogP6.54
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
CID 70985035
N-[4-(4-ethoxyphenoxy)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7925267
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
N-[4-[2-[amino(hydroxy)methyl]phenoxy]phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 166155571
2-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]acetic acid
CID 108793560
ethyl 2-[3-chloro-4-[4-[(5-hydroxy-1H-indole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 143840555
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70984920
ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
CID 143840537
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
N-(4-ethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate (CID 70985006) is ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3oc4ccccc4c3C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate?
The InChIKey is IIWHVAIPWQXDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-3-31-24(29)15-17-8-13-23(21(27)14-17)32-19-11-9-18(10-12-19)28-26(30)25-16(2)20-6-4-5-7-22(20)33-25/h4-14H,3,15H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate?
ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate has a molecular weight of 463.92 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate is sourced from PubChem (CID 70985006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).