ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate

C27H22F13NO3 — CID 102010232

IUPACethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C27H22F13NO3/c1-3-41(12-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)18-10-9-17-13-19(44-20(17)14-18)15-5-7-16(8-6-15)21(42)43-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyCWZIXRMVNMKYFJ-UHFFFAOYSA-N
MW655.45 g/mol
LogP9.23
Rot. Bonds12

About ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate

ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate (PubChem CID 102010232) has the molecular formula C27H22F13NO3 and a molecular weight of 655.45 g/mol. Its IUPAC name is ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate
PubChem CID102010232
Molecular FormulaC27H22F13NO3
Molecular Weight655.45 g/mol
Exact Mass655.14
IUPAC Nameethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C27H22F13NO3/c1-3-41(12-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)18-10-9-17-13-19(44-20(17)14-18)15-5-7-16(8-6-15)21(42)43-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyCWZIXRMVNMKYFJ-UHFFFAOYSA-N
XLogP9.23
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.45
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-Trifluoro-1-[4-({2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amino)-phenyl]-ethanone
CID 11532060
4-(6-(125I)iodo-1-benzofuran-2-yl)-N,N-dimethyl(125I)aniline
CID 71457198
4-(5-(125I)iodo-1-benzofuran-2-yl)-N,N-dimethyl(125I)aniline
CID 71462568
N-Dibenzofuran-3-yl-3-methyl-butyramide
CID 2913552
6-Diethylaminobenzofuran-2-carboxylic ethyl ester
CID 21565104
US10399991, Example 61
CID 122537812
N-dibenzofuran-3-ylpentanamide
CID 4055978
Ethanone, 1-(4-fluorophenyl)-2-(3-dibenzofuranylamino)-
CID 607375
N-[4-(1-benzofuran-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 153523833
N-3-Dibenzofuranyl-2,2,2-trifluoroacetamide
CID 3098056
(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid
CID 73347861
Ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate
CID 127049478

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate?
The IUPAC name of ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate (CID 102010232) is ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate?
The canonical SMILES for ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc3ccc(N(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3o2)cc1.
What is the InChIKey of ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate?
The InChIKey is CWZIXRMVNMKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F13NO3/c1-3-41(12-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)18-10-9-17-13-19(44-20(17)14-18)15-5-7-16(8-6-15)21(42)43-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate?
ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate has a molecular weight of 655.45 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 102010232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).