3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C30H29NO6 — CID 166658063

IUPAC3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2cc(CN)cc3ccoc23)c2occc2c1
InChIInChI=1S/C30H29NO6/c1-33-9-4-10-34-28(32)17-22-5-2-3-6-27(22)37-19-21-14-24-8-12-36-30(24)26(16-21)25-15-20(18-31)13-23-7-11-35-29(23)25/h2-3,5-8,11-16H,4,9-10,17-19,31H2,1H3
InChIKeyLNSKQPBWBADUNI-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.01
Rot. Bonds11

About 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 166658063) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID166658063
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2cc(CN)cc3ccoc23)c2occc2c1
InChIInChI=1S/C30H29NO6/c1-33-9-4-10-34-28(32)17-22-5-2-3-6-27(22)37-19-21-14-24-8-12-36-30(24)26(16-21)25-15-20(18-31)13-23-7-11-35-29(23)25/h2-3,5-8,11-16H,4,9-10,17-19,31H2,1H3
InChIKeyLNSKQPBWBADUNI-UHFFFAOYSA-N
XLogP6.01
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 166657991
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170045870
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 146249506
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 166658063) is 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is COCCCOC(=O)Cc1ccccc1OCc1cc(-c2cc(CN)cc3ccoc23)c2occc2c1.
What is the InChIKey of 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is LNSKQPBWBADUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-33-9-4-10-34-28(32)17-22-5-2-3-6-27(22)37-19-21-14-24-8-12-36-30(24)26(16-21)25-15-20(18-31)13-23-7-11-35-29(23)25/h2-3,5-8,11-16H,4,9-10,17-19,31H2,1H3.
What are the key properties of 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 499.56 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 166658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).