2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid

C25H20N2O4 — CID 176777302

IUPAC2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
SMILES[C-]#[N+]c1cccc(CC(=O)O)c1OCc1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C25H20N2O4/c1-27-22-7-3-6-19(12-24(28)29)25(22)31-15-20-14-30-23-9-8-18(11-21(20)23)17-5-2-4-16(10-17)13-26/h2-11,14H,12-13,15,26H2,(H,28,29)
InChIKeyNZCFQWNWVIVBTA-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.32
Rot. Bonds7

About 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid

2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid (PubChem CID 176777302) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
PubChem CID176777302
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid
SMILES[C-]#[N+]c1cccc(CC(=O)O)c1OCc1coc2ccc(-c3cccc(CN)c3)cc12
InChIInChI=1S/C25H20N2O4/c1-27-22-7-3-6-19(12-24(28)29)25(22)31-15-20-14-30-23-9-8-18(11-21(20)23)17-5-2-4-16(10-17)13-26/h2-11,14H,12-13,15,26H2,(H,28,29)
InChIKeyNZCFQWNWVIVBTA-UHFFFAOYSA-N
XLogP5.32
TPSA90.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid?
The IUPAC name of 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid (CID 176777302) is 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid is [C-]#[N+]c1cccc(CC(=O)O)c1OCc1coc2ccc(-c3cccc(CN)c3)cc12.
What is the InChIKey of 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid?
The InChIKey is NZCFQWNWVIVBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-27-22-7-3-6-19(12-24(28)29)25(22)31-15-20-14-30-23-9-8-18(11-21(20)23)17-5-2-4-16(10-17)13-26/h2-11,14H,12-13,15,26H2,(H,28,29).
What are the key properties of 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid?
2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid has a molecular weight of 412.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-3-isocyanophenyl]acetic acid is sourced from PubChem (CID 176777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).