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

C27H27FN2O5 — CID 139560412

IUPAC2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(CN)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C27H27FN2O5/c1-33-15-21-10-20-7-17(14-34-24-9-16(12-29)5-6-18(24)11-25(31)32)8-23(27(20)35-21)22-4-2-3-19(13-30)26(22)28/h2-10H,11-15,29-30H2,1H3,(H,31,32)
InChIKeyYZOYKIYIAWERJE-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.51
Rot. Bonds10

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

2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560412) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560412
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(CN)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C27H27FN2O5/c1-33-15-21-10-20-7-17(14-34-24-9-16(12-29)5-6-18(24)11-25(31)32)8-23(27(20)35-21)22-4-2-3-19(13-30)26(22)28/h2-10H,11-15,29-30H2,1H3,(H,31,32)
InChIKeyYZOYKIYIAWERJE-UHFFFAOYSA-N
XLogP4.51
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate
CID 139559790
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559804
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559977
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid
CID 139560013
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
CID 139560019
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
CID 139560050
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560052
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560085
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 139560101
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560104
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560106

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560412) is 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COCc1cc2cc(COc3cc(CN)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.
What is the InChIKey of 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is YZOYKIYIAWERJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-33-15-21-10-20-7-17(14-34-24-9-16(12-29)5-6-18(24)11-25(31)32)8-23(27(20)35-21)22-4-2-3-19(13-30)26(22)28/h2-10H,11-15,29-30H2,1H3,(H,31,32).
What are the key properties of 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 478.52 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).