ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate

C30H35NO6 — CID 156725358

IUPACethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCC.CCOC(=O)Cc1ccc(OC)cc1OCc1coc2c(OC)cc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C28H29NO6.C2H6/c1-4-33-27(30)13-20-8-9-23(31-2)14-25(20)34-16-22-17-35-28-24(22)11-21(12-26(28)32-3)19-7-5-6-18(10-19)15-29;1-2/h5-12,14,17H,4,13,15-16,29H2,1-3H3;1-2H3
InChIKeyROHLLMSOPXRWTH-UHFFFAOYSA-N
MW505.61 g/mol
LogP6.29
Rot. Bonds10

About ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 156725358) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
PubChem CID156725358
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Nameethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCC.CCOC(=O)Cc1ccc(OC)cc1OCc1coc2c(OC)cc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C28H29NO6.C2H6/c1-4-33-27(30)13-20-8-9-23(31-2)14-25(20)34-16-22-17-35-28-24(22)11-21(12-26(28)32-3)19-7-5-6-18(10-19)15-29;1-2/h5-12,14,17H,4,13,15-16,29H2,1-3H3;1-2H3
InChIKeyROHLLMSOPXRWTH-UHFFFAOYSA-N
XLogP6.29
TPSA93.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate
CID 156725141
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
CID 156725256
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560229
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
CID 165112707
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560017
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane
CID 156725244
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 151957761
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate
CID 175638028

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate (CID 156725358) is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate is CC.CCOC(=O)Cc1ccc(OC)cc1OCc1coc2c(OC)cc(-c3cccc(CN)c3)cc12.
What is the InChIKey of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate?
The InChIKey is ROHLLMSOPXRWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6.C2H6/c1-4-33-27(30)13-20-8-9-23(31-2)14-25(20)34-16-22-17-35-28-24(22)11-21(12-26(28)32-3)19-7-5-6-18(10-19)15-29;1-2/h5-12,14,17H,4,13,15-16,29H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate?
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 505.61 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 156725358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).