2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid

C30H25FN2O4 — CID 139560055

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid
SMILESCc1cc(-c2ccc(CC(=O)O)c(OCc3cc(-c4cccc(CN)c4)c4occc4c3)c2)cnc1F
InChIInChI=1S/C30H25FN2O4/c1-18-9-25(16-33-30(18)31)21-5-6-23(14-28(34)35)27(13-21)37-17-20-11-24-7-8-36-29(24)26(12-20)22-4-2-3-19(10-22)15-32/h2-13,16H,14-15,17,32H2,1H3,(H,34,35)
InChIKeyCHQOOQZZCXNQOL-UHFFFAOYSA-N
MW496.54 g/mol
LogP6.27
Rot. Bonds8

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid (PubChem CID 139560055) has the molecular formula C30H25FN2O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid
PubChem CID139560055
Molecular FormulaC30H25FN2O4
Molecular Weight496.54 g/mol
Exact Mass496.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid
SMILESCc1cc(-c2ccc(CC(=O)O)c(OCc3cc(-c4cccc(CN)c4)c4occc4c3)c2)cnc1F
InChIInChI=1S/C30H25FN2O4/c1-18-9-25(16-33-30(18)31)21-5-6-23(14-28(34)35)27(13-21)37-17-20-11-24-7-8-36-29(24)26(12-20)22-4-2-3-19(10-22)15-32/h2-13,16H,14-15,17,32H2,1H3,(H,34,35)
InChIKeyCHQOOQZZCXNQOL-UHFFFAOYSA-N
XLogP6.27
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid (CID 139560055) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid is Cc1cc(-c2ccc(CC(=O)O)c(OCc3cc(-c4cccc(CN)c4)c4occc4c3)c2)cnc1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid?
The InChIKey is CHQOOQZZCXNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4/c1-18-9-25(16-33-30(18)31)21-5-6-23(14-28(34)35)27(13-21)37-17-20-11-24-7-8-36-29(24)26(12-20)22-4-2-3-19(10-22)15-32/h2-13,16H,14-15,17,32H2,1H3,(H,34,35).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid has a molecular weight of 496.54 g/mol, XLogP of 6.27, 8 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-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid is sourced from PubChem (CID 139560055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).