ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate

C25H19BrClNO5 — CID 70985035

IUPACethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c(Cl)c1
InChIInChI=1S/C25H19BrClNO5/c1-2-31-24(29)12-15-3-9-22(20(27)11-15)32-19-7-5-18(6-8-19)28-25(30)23-14-16-13-17(26)4-10-21(16)33-23/h3-11,13-14H,2,12H2,1H3,(H,28,30)
InChIKeyQBJLMRHWTNFBAG-UHFFFAOYSA-N
MW528.79 g/mol
LogP7.00
Rot. Bonds7

About ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate

ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate (PubChem CID 70985035) has the molecular formula C25H19BrClNO5 and a molecular weight of 528.79 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
PubChem CID70985035
Molecular FormulaC25H19BrClNO5
Molecular Weight528.79 g/mol
Exact Mass527.01
IUPAC Nameethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c(Cl)c1
InChIInChI=1S/C25H19BrClNO5/c1-2-31-24(29)12-15-3-9-22(20(27)11-15)32-19-7-5-18(6-8-19)28-25(30)23-14-16-13-17(26)4-10-21(16)33-23/h3-11,13-14H,2,12H2,1H3,(H,28,30)
InChIKeyQBJLMRHWTNFBAG-UHFFFAOYSA-N
XLogP7.00
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate with MolForge

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Related Compounds

2-[3-chloro-4-[4-[(5-fluoro-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984965
ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70985006
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
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
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
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
5-bromo-N-(2,6-diethylphenyl)-1-benzofuran-2-carboxamide
CID 19225293
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid
CID 70985190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate (CID 70985035) is ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate?
The InChIKey is QBJLMRHWTNFBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClNO5/c1-2-31-24(29)12-15-3-9-22(20(27)11-15)32-19-7-5-18(6-8-19)28-25(30)23-14-16-13-17(26)4-10-21(16)33-23/h3-11,13-14H,2,12H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate?
ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate has a molecular weight of 528.79 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate is sourced from PubChem (CID 70985035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).