5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid

C18H20ClFO4 — CID 90016388

IUPAC5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
SMILESCOC12CC3CC(C1)C(Oc1cc(F)c(C(=O)O)cc1Cl)C(C3)C2
InChIInChI=1S/C18H20ClFO4/c1-23-18-6-9-2-10(7-18)16(11(3-9)8-18)24-15-5-14(20)12(17(21)22)4-13(15)19/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyQSHOAISJBTVFNW-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.15
Rot. Bonds4

About 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid

5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid (PubChem CID 90016388) has the molecular formula C18H20ClFO4 and a molecular weight of 354.81 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
PubChem CID90016388
Molecular FormulaC18H20ClFO4
Molecular Weight354.81 g/mol
Exact Mass354.10
IUPAC Name5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
SMILESCOC12CC3CC(C1)C(Oc1cc(F)c(C(=O)O)cc1Cl)C(C3)C2
InChIInChI=1S/C18H20ClFO4/c1-23-18-6-9-2-10(7-18)16(11(3-9)8-18)24-15-5-14(20)12(17(21)22)4-13(15)19/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyQSHOAISJBTVFNW-UHFFFAOYSA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid (CID 90016388) is 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid is COC12CC3CC(C1)C(Oc1cc(F)c(C(=O)O)cc1Cl)C(C3)C2.
What is the InChIKey of 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid?
The InChIKey is QSHOAISJBTVFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO4/c1-23-18-6-9-2-10(7-18)16(11(3-9)8-18)24-15-5-14(20)12(17(21)22)4-13(15)19/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid?
5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid has a molecular weight of 354.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid is sourced from PubChem (CID 90016388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).