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

C34H43NO4 — CID 156725256

IUPACethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
SMILESCC.CC.CCOC(=O)Cc1ccc(CC2CC2)cc1OCc1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C30H31NO4.2C2H6/c1-2-33-30(32)16-25-9-8-21(12-20-6-7-20)14-29(25)35-19-26-18-34-28-11-10-24(15-27(26)28)23-5-3-4-22(13-23)17-31;2*1-2/h3-5,8-11,13-15,18,20H,2,6-7,12,16-17,19,31H2,1H3;2*1-2H3
InChIKeyHJGHVUHESJUFLW-UHFFFAOYSA-N
MW529.72 g/mol
LogP8.25
Rot. Bonds10

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

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate (PubChem CID 156725256) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
PubChem CID156725256
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Nameethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
SMILESCC.CC.CCOC(=O)Cc1ccc(CC2CC2)cc1OCc1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C30H31NO4.2C2H6/c1-2-33-30(32)16-25-9-8-21(12-20-6-7-20)14-29(25)35-19-26-18-34-28-11-10-24(15-27(26)28)23-5-3-4-22(13-23)17-31;2*1-2/h3-5,8-11,13-15,18,20H,2,6-7,12,16-17,19,31H2,1H3;2*1-2H3
InChIKeyHJGHVUHESJUFLW-UHFFFAOYSA-N
XLogP8.25
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
CID 156725358
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate
CID 156725141
2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
CID 176777302
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
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-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560017
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
CID 159691109
[3-[(4-methylphenoxy)methyl]-1-benzofuran-5-yl]methanamine
CID 117174164
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate?
The IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate (CID 156725256) is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate is CC.CC.CCOC(=O)Cc1ccc(CC2CC2)cc1OCc1coc2ccc(-c3cccc(CN)c3)cc12.
What is the InChIKey of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate?
The InChIKey is HJGHVUHESJUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4.2C2H6/c1-2-33-30(32)16-25-9-8-21(12-20-6-7-20)14-29(25)35-19-26-18-34-28-11-10-24(15-27(26)28)23-5-3-4-22(13-23)17-31;2*1-2/h3-5,8-11,13-15,18,20H,2,6-7,12,16-17,19,31H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate?
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate has a molecular weight of 529.72 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate is sourced from PubChem (CID 156725256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).