2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid

C26H25NO4 — CID 139560861

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)cc1C
InChIInChI=1S/C26H25NO4/c1-16-8-22(13-25(28)29)24(9-17(16)2)31-15-19-11-21-6-7-30-26(21)23(12-19)20-5-3-4-18(10-20)14-27/h3-12H,13-15,27H2,1-2H3,(H,28,29)
InChIKeyKDQFDWBUNONQRD-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.38
Rot. Bonds7

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (PubChem CID 139560861) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
PubChem CID139560861
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)cc1C
InChIInChI=1S/C26H25NO4/c1-16-8-22(13-25(28)29)24(9-17(16)2)31-15-19-11-21-6-7-30-26(21)23(12-19)20-5-3-4-18(10-20)14-27/h3-12H,13-15,27H2,1-2H3,(H,28,29)
InChIKeyKDQFDWBUNONQRD-UHFFFAOYSA-N
XLogP5.38
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid with MolForge

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Related Compounds

2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
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]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid
CID 139560835
methyl 2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]benzoate
CID 139560996
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
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
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417
[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine
CID 166942961
[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
CID 156725019
2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 175094057

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (CID 139560861) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)cc1C.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The InChIKey is KDQFDWBUNONQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-8-22(13-25(28)29)24(9-17(16)2)31-15-19-11-21-6-7-30-26(21)23(12-19)20-5-3-4-18(10-20)14-27/h3-12H,13-15,27H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 139560861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).