4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

C26H22FNO5 — CID 167111133

IUPAC4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESN#Cc1cc(F)c(C(=O)O)cc1OC1CCC(C(=O)OCc2cccc3ccccc23)CC1
InChIInChI=1S/C26H22FNO5/c27-23-12-19(14-28)24(13-22(23)25(29)30)33-20-10-8-17(9-11-20)26(31)32-15-18-6-3-5-16-4-1-2-7-21(16)18/h1-7,12-13,17,20H,8-11,15H2,(H,29,30)
InChIKeyOOBGIURZKPETBM-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.23
Rot. Bonds6

About 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (PubChem CID 167111133) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
PubChem CID167111133
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESN#Cc1cc(F)c(C(=O)O)cc1OC1CCC(C(=O)OCc2cccc3ccccc23)CC1
InChIInChI=1S/C26H22FNO5/c27-23-12-19(14-28)24(13-22(23)25(29)30)33-20-10-8-17(9-11-20)26(31)32-15-18-6-3-5-16-4-1-2-7-21(16)18/h1-7,12-13,17,20H,8-11,15H2,(H,29,30)
InChIKeyOOBGIURZKPETBM-UHFFFAOYSA-N
XLogP5.23
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The IUPAC name of 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (CID 167111133) is 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The canonical SMILES for 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is N#Cc1cc(F)c(C(=O)O)cc1OC1CCC(C(=O)OCc2cccc3ccccc23)CC1.
What is the InChIKey of 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The InChIKey is OOBGIURZKPETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c27-23-12-19(14-28)24(13-22(23)25(29)30)33-20-10-8-17(9-11-20)26(31)32-15-18-6-3-5-16-4-1-2-7-21(16)18/h1-7,12-13,17,20H,8-11,15H2,(H,29,30).
What are the key properties of 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid has a molecular weight of 447.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 167111133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).