2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid

C24H22N2O4 — CID 139560194

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
SMILESCc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1
InChIInChI=1S/C24H22N2O4/c1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28/h2-11H,12-14,25H2,1H3,(H,27,28)
InChIKeyVORBWAPIZUYXOP-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139560194) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
PubChem CID139560194
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
SMILESCc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1
InChIInChI=1S/C24H22N2O4/c1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28/h2-11H,12-14,25H2,1H3,(H,27,28)
InChIKeyVORBWAPIZUYXOP-UHFFFAOYSA-N
XLogP4.47
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid (CID 139560194) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid is Cc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is VORBWAPIZUYXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28/h2-11H,12-14,25H2,1H3,(H,27,28).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).