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

C28H30N2O4 — CID 139560539

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid
SMILESCCN(CC)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1
InChIInChI=1S/C28H30N2O4/c1-3-30(4-2)24-9-8-22(15-27(31)32)26(16-24)34-18-20-13-23-10-11-33-28(23)25(14-20)21-7-5-6-19(12-21)17-29/h5-14,16H,3-4,15,17-18,29H2,1-2H3,(H,31,32)
InChIKeyXQYWJWWJKBUIMN-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.61
Rot. Bonds10

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid (PubChem CID 139560539) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid
PubChem CID139560539
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid
SMILESCCN(CC)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1
InChIInChI=1S/C28H30N2O4/c1-3-30(4-2)24-9-8-22(15-27(31)32)26(16-24)34-18-20-13-23-10-11-33-28(23)25(14-20)21-7-5-6-19(12-21)17-29/h5-14,16H,3-4,15,17-18,29H2,1-2H3,(H,31,32)
InChIKeyXQYWJWWJKBUIMN-UHFFFAOYSA-N
XLogP5.61
TPSA88.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid (CID 139560539) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid is CCN(CC)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid?
The InChIKey is XQYWJWWJKBUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-3-30(4-2)24-9-8-22(15-27(31)32)26(16-24)34-18-20-13-23-10-11-33-28(23)25(14-20)21-7-5-6-19(12-21)17-29/h5-14,16H,3-4,15,17-18,29H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(diethylamino)phenyl]acetic acid is sourced from PubChem (CID 139560539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).