3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

C27H27FO6 — CID 163395291

IUPAC3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESCOc1c(F)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H27FO6/c1-27(26(31)33-16-18-8-5-7-17-6-3-4-9-21(17)18)12-10-19(11-13-27)34-20-14-22(25(29)30)24(32-2)23(28)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyKHHJWLKMUMOKQH-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.76
Rot. Bonds7

About 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid

3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (PubChem CID 163395291) has the molecular formula C27H27FO6 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
PubChem CID163395291
Molecular FormulaC27H27FO6
Molecular Weight466.51 g/mol
Exact Mass466.18
IUPAC Name3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
SMILESCOc1c(F)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H27FO6/c1-27(26(31)33-16-18-8-5-7-17-6-3-4-9-21(17)18)12-10-19(11-13-27)34-20-14-22(25(29)30)24(32-2)23(28)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyKHHJWLKMUMOKQH-UHFFFAOYSA-N
XLogP5.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The IUPAC name of 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid (CID 163395291) is 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The canonical SMILES for 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is COc1c(F)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)O.
What is the InChIKey of 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
The InChIKey is KHHJWLKMUMOKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO6/c1-27(26(31)33-16-18-8-5-7-17-6-3-4-9-21(17)18)12-10-19(11-13-27)34-20-14-22(25(29)30)24(32-2)23(28)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,29,30).
What are the key properties of 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid?
3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid has a molecular weight of 466.51 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 163395291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).