[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate

C25H23NO4 — CID 175779214

IUPAC[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCc1coc2ccc(-c3cccc(C(C)N)c3)cc12
InChIInChI=1S/C25H23NO4/c1-16(26)18-6-5-7-19(12-18)20-10-11-23-22(13-20)21(14-28-23)15-29-24-8-3-4-9-25(24)30-17(2)27/h3-14,16H,15,26H2,1-2H3
InChIKeyGDWLIJDVIQVTPE-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.62
Rot. Bonds6

About [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate

[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate (PubChem CID 175779214) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate
PubChem CID175779214
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCc1coc2ccc(-c3cccc(C(C)N)c3)cc12
InChIInChI=1S/C25H23NO4/c1-16(26)18-6-5-7-19(12-18)20-10-11-23-22(13-20)21(14-28-23)15-29-24-8-3-4-9-25(24)30-17(2)27/h3-14,16H,15,26H2,1-2H3
InChIKeyGDWLIJDVIQVTPE-UHFFFAOYSA-N
XLogP5.62
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
CID 117174375
3-[(2-methylphenoxy)methyl]-1-benzofuran-5-ol
CID 117174239
3-[(2-bromophenoxy)methyl]-1-benzofuran-5-amine
CID 117174245
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
CID 156725256
2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
CID 176777302
acetic acid;[3-[3-[1-(2-methylphenoxy)ethyl]-1-benzofuran-5-yl]phenyl]methanamine
CID 156725376
1-benzofuran-3-yl acetate
CID 2769621
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852913
(1R)-1-[3-(4-phenylmethoxyphenyl)phenyl]ethanamine;hydrochloride
CID 171391010
(5-iodo-1-benzofuran-3-yl) acetate
CID 13013050
1-[3-(4-ethoxyphenyl)phenyl]ethanamine
CID 54912028
1-[3-(4-fluorophenyl)phenyl]ethanamine
CID 61026318

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate?
The IUPAC name of [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate (CID 175779214) is [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate.
What is the SMILES notation for [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate?
The canonical SMILES for [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate is CC(=O)Oc1ccccc1OCc1coc2ccc(-c3cccc(C(C)N)c3)cc12.
What is the InChIKey of [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate?
The InChIKey is GDWLIJDVIQVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16(26)18-6-5-7-19(12-18)20-10-11-23-22(13-20)21(14-28-23)15-29-24-8-3-4-9-25(24)30-17(2)27/h3-14,16H,15,26H2,1-2H3.
What are the key properties of [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate?
[2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate has a molecular weight of 401.46 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[3-(1-aminoethyl)phenyl]-1-benzofuran-3-yl]methoxy]phenyl] acetate is sourced from PubChem (CID 175779214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).