N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide

C46H52N2O8 — CID 18007939

IUPACN-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide
SMILESCOc1cccc(Cc2oc3ccc(OCCCCCCOc4ccc5oc(Cc6cccc(OC)c6)c(CCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1
InChIInChI=1S/C46H52N2O8/c1-31(49)47-21-19-39-41-29-37(15-17-43(41)55-45(39)27-33-11-9-13-35(25-33)51-3)53-23-7-5-6-8-24-54-38-16-18-44-42(30-38)40(20-22-48-32(2)50)46(56-44)28-34-12-10-14-36(26-34)52-4/h9-18,25-26,29-30H,5-8,19-24,27-28H2,1-4H3,(H,47,49)(H,48,50)
InChIKeySFXIBXALIFCXHL-UHFFFAOYSA-N
MW760.93 g/mol
LogP8.75
Rot. Bonds21

About N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide

N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide (PubChem CID 18007939) has the molecular formula C46H52N2O8 and a molecular weight of 760.93 g/mol. Its IUPAC name is N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide
PubChem CID18007939
Molecular FormulaC46H52N2O8
Molecular Weight760.93 g/mol
Exact Mass760.37
IUPAC NameN-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide
SMILESCOc1cccc(Cc2oc3ccc(OCCCCCCOc4ccc5oc(Cc6cccc(OC)c6)c(CCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1
InChIInChI=1S/C46H52N2O8/c1-31(49)47-21-19-39-41-29-37(15-17-43(41)55-45(39)27-33-11-9-13-35(25-33)51-3)53-23-7-5-6-8-24-54-38-16-18-44-42(30-38)40(20-22-48-32(2)50)46(56-44)28-34-12-10-14-36(26-34)52-4/h9-18,25-26,29-30H,5-8,19-24,27-28H2,1-4H3,(H,47,49)(H,48,50)
InChIKeySFXIBXALIFCXHL-UHFFFAOYSA-N
XLogP8.75
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.93
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide (CID 18007939) is N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide is COc1cccc(Cc2oc3ccc(OCCCCCCOc4ccc5oc(Cc6cccc(OC)c6)c(CCNC(C)=O)c5c4)cc3c2CCNC(C)=O)c1.
What is the InChIKey of N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide?
The InChIKey is SFXIBXALIFCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O8/c1-31(49)47-21-19-39-41-29-37(15-17-43(41)55-45(39)27-33-11-9-13-35(25-33)51-3)53-23-7-5-6-8-24-54-38-16-18-44-42(30-38)40(20-22-48-32(2)50)46(56-44)28-34-12-10-14-36(26-34)52-4/h9-18,25-26,29-30H,5-8,19-24,27-28H2,1-4H3,(H,47,49)(H,48,50).
What are the key properties of N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide?
N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide has a molecular weight of 760.93 g/mol, XLogP of 8.75, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[6-[[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzofuran-5-yl]oxy]hexoxy]-2-[(3-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethyl]acetamide is sourced from PubChem (CID 18007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).