4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid

C18H20ClFO3 — CID 86702859

IUPAC4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C18H20ClFO3/c19-14-4-13(17(21)22)15(20)5-16(14)23-9-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12H,1-3,6-9H2,(H,21,22)
InChIKeyLZITVESSRMXAPM-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.77
Rot. Bonds4

About 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid (PubChem CID 86702859) has the molecular formula C18H20ClFO3 and a molecular weight of 338.81 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
PubChem CID86702859
Molecular FormulaC18H20ClFO3
Molecular Weight338.81 g/mol
Exact Mass338.11
IUPAC Name4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C18H20ClFO3/c19-14-4-13(17(21)22)15(20)5-16(14)23-9-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12H,1-3,6-9H2,(H,21,22)
InChIKeyLZITVESSRMXAPM-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
CID 163779750
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292
1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
CID 166761434
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
CID 148941051
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 140665983
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
CID 90016388
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid?
The IUPAC name of 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid (CID 86702859) is 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid is O=C(O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid?
The InChIKey is LZITVESSRMXAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO3/c19-14-4-13(17(21)22)15(20)5-16(14)23-9-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12H,1-3,6-9H2,(H,21,22).
What are the key properties of 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid?
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid has a molecular weight of 338.81 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 86702859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).