4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

C25H23FO5 — CID 167110774

IUPAC4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESO=C(O)c1ccc(F)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C25H23FO5/c26-22-13-10-18(24(27)28)14-23(22)31-20-11-8-17(9-12-20)25(29)30-15-19-6-3-5-16-4-1-2-7-21(16)19/h1-7,10,13-14,17,20H,8-9,11-12,15H2,(H,27,28)
InChIKeyLIGBZUSMPSDDRZ-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.36
Rot. Bonds6

About 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (PubChem CID 167110774) has the molecular formula C25H23FO5 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
PubChem CID167110774
Molecular FormulaC25H23FO5
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESO=C(O)c1ccc(F)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C25H23FO5/c26-22-13-10-18(24(27)28)14-23(22)31-20-11-8-17(9-12-20)25(29)30-15-19-6-3-5-16-4-1-2-7-21(16)19/h1-7,10,13-14,17,20H,8-9,11-12,15H2,(H,27,28)
InChIKeyLIGBZUSMPSDDRZ-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-Carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid
CID 25192021
3-[(Naphthalen-1-yloxy)methyl]benzoic acid
CID 890753
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
2-(11-Hydroxy-3-oxo-3H-dibenzo(c,h)xanthen-7-yl)benzoic acid
CID 103891
7-Methoxynaphthalene-1-carboxylic acid
CID 348294
1,2-Benzenedicarboxylic acid, 4,4'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis-
CID 117748
4-Hydroxy-2-(2-oxopropyl)naphthalen-1-yl benzoate
CID 878801
2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
(5-Benzoyl-8-hydroxy-4-methoxy-naphthalen-1-yl)-phenyl-methanone
CID 1895649
4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yloxy)-benzoic acid
CID 9818688
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-5-fluorobenzoic acid
CID 9842739
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-fluorobenzoic acid
CID 9951695

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The IUPAC name of 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (CID 167110774) is 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The canonical SMILES for 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is O=C(O)c1ccc(F)c(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c1.
What is the InChIKey of 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The InChIKey is LIGBZUSMPSDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO5/c26-22-13-10-18(24(27)28)14-23(22)31-20-11-8-17(9-12-20)25(29)30-15-19-6-3-5-16-4-1-2-7-21(16)19/h1-7,10,13-14,17,20H,8-9,11-12,15H2,(H,27,28).
What are the key properties of 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid has a molecular weight of 422.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 167110774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).