2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid

C30H24FNO4 — CID 54039464

IUPAC2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1F
InChIInChI=1S/C30H24FNO4/c31-28-16-20(6-12-27(28)30(33)34)13-14-35-18-21-5-7-22-9-11-26(17-24(22)15-21)36-19-25-10-8-23-3-1-2-4-29(23)32-25/h1-12,15-17H,13-14,18-19H2,(H,33,34)
InChIKeyLLHWTBSNDOVZPG-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.56
Rot. Bonds9

About 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid

2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid (PubChem CID 54039464) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid
PubChem CID54039464
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1F
InChIInChI=1S/C30H24FNO4/c31-28-16-20(6-12-27(28)30(33)34)13-14-35-18-21-5-7-22-9-11-26(17-24(22)15-21)36-19-25-10-8-23-3-1-2-4-29(23)32-25/h1-12,15-17H,13-14,18-19H2,(H,33,34)
InChIKeyLLHWTBSNDOVZPG-UHFFFAOYSA-N
XLogP6.56
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid (CID 54039464) is 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid is O=C(O)c1ccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid?
The InChIKey is LLHWTBSNDOVZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO4/c31-28-16-20(6-12-27(28)30(33)34)13-14-35-18-21-5-7-22-9-11-26(17-24(22)15-21)36-19-25-10-8-23-3-1-2-4-29(23)32-25/h1-12,15-17H,13-14,18-19H2,(H,33,34).
What are the key properties of 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid?
2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid has a molecular weight of 481.52 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]methoxy]ethyl]benzoic acid is sourced from PubChem (CID 54039464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).