2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate

C58H74N2O16 — CID 91413648

IUPAC2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
SMILESCOCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21.COCCOc1ccc(OCCOC(=O)NCCCCCCNC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C30H40N2O8.C28H34O8/c1-20-17-21(2)28-25(18-20)27(29(34)40-28)24-19-23(9-10-26(24)38-14-13-36-4)37-15-16-39-30(35)32-12-8-6-5-7-11-31-22(3)33;1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,17-19,27H,5-8,11-16H2,1-4H3,(H,31,33)(H,32,35);9-10,15-17,26H,5-8,11-14H2,1-4H3
InChIKeyDEICBNFREULABO-UHFFFAOYSA-N
MW1055.23 g/mol
LogP8.63
Rot. Bonds30

About 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate

2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate (PubChem CID 91413648) has the molecular formula C58H74N2O16 and a molecular weight of 1055.23 g/mol. Its IUPAC name is 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate.

Molecular Properties

Compound Name2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
PubChem CID91413648
Molecular FormulaC58H74N2O16
Molecular Weight1055.23 g/mol
Exact Mass1054.50
IUPAC Name2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
SMILESCOCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21.COCCOc1ccc(OCCOC(=O)NCCCCCCNC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C30H40N2O8.C28H34O8/c1-20-17-21(2)28-25(18-20)27(29(34)40-28)24-19-23(9-10-26(24)38-14-13-36-4)37-15-16-39-30(35)32-12-8-6-5-7-11-31-22(3)33;1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,17-19,27H,5-8,11-16H2,1-4H3,(H,31,33)(H,32,35);9-10,15-17,26H,5-8,11-14H2,1-4H3
InChIKeyDEICBNFREULABO-UHFFFAOYSA-N
XLogP8.63
TPSA218.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.23
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate with MolForge

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Related Compounds

2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
CID 59137783
1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate
CID 118545646
methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
CID 58309812
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
dodecyl 6-acetamidohexanoate
CID 21259378
[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
CID 21344693
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
N-(8-oxononyl)acetamide
CID 58114719
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The IUPAC name of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate (CID 91413648) is 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate.
What is the SMILES notation for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The canonical SMILES for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate is COCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21.COCCOc1ccc(OCCOC(=O)NCCCCCCNC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21.
What is the InChIKey of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The InChIKey is DEICBNFREULABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O8.C28H34O8/c1-20-17-21(2)28-25(18-20)27(29(34)40-28)24-19-23(9-10-26(24)38-14-13-36-4)37-15-16-39-30(35)32-12-8-6-5-7-11-31-22(3)33;1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,17-19,27H,5-8,11-16H2,1-4H3,(H,31,33)(H,32,35);9-10,15-17,26H,5-8,11-14H2,1-4H3.
What are the key properties of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate has a molecular weight of 1055.23 g/mol, XLogP of 8.63, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate is sourced from PubChem (CID 91413648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).