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

C27H25NO4 — CID 139560613

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C27H25NO4/c28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30/h1-3,6-13,19H,4-5,14-16,28H2,(H,29,30)
InChIKeyHBJWSIQESAJBDP-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.64
Rot. Bonds8

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid (PubChem CID 139560613) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
PubChem CID139560613
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C27H25NO4/c28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30/h1-3,6-13,19H,4-5,14-16,28H2,(H,29,30)
InChIKeyHBJWSIQESAJBDP-UHFFFAOYSA-N
XLogP5.64
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid (CID 139560613) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid is NCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid?
The InChIKey is HBJWSIQESAJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30/h1-3,6-13,19H,4-5,14-16,28H2,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.64, 8 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]-5-cyclopropylphenyl]acetic acid is sourced from PubChem (CID 139560613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).