2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C32H25FN2O5 — CID 20602374

IUPAC2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OCCc4ccc(F)cc4)ccc3c2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C32H25FN2O5/c33-25-10-5-21(6-11-25)15-16-39-26-12-8-24-19-27(13-9-23(24)18-26)40-31-14-7-22(20-34-31)17-30(36)35-29-4-2-1-3-28(29)32(37)38/h1-14,18-20H,15-17H2,(H,35,36)(H,37,38)
InChIKeyYNGBIGPCCKJFIO-UHFFFAOYSA-N
MW536.56 g/mol
LogP6.67
Rot. Bonds10

About 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602374) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602374
Molecular FormulaC32H25FN2O5
Molecular Weight536.56 g/mol
Exact Mass536.17
IUPAC Name2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OCCc4ccc(F)cc4)ccc3c2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C32H25FN2O5/c33-25-10-5-21(6-11-25)15-16-39-26-12-8-24-19-27(13-9-23(24)18-26)40-31-14-7-22(20-34-31)17-30(36)35-29-4-2-1-3-28(29)32(37)38/h1-14,18-20H,15-17H2,(H,35,36)(H,37,38)
InChIKeyYNGBIGPCCKJFIO-UHFFFAOYSA-N
XLogP6.67
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602374) is 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OCCc4ccc(F)cc4)ccc3c2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is YNGBIGPCCKJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c33-25-10-5-21(6-11-25)15-16-39-26-12-8-24-19-27(13-9-23(24)18-26)40-31-14-7-22(20-34-31)17-30(36)35-29-4-2-1-3-28(29)32(37)38/h1-14,18-20H,15-17H2,(H,35,36)(H,37,38).
What are the key properties of 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 536.56 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).