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

C20H25FO3 — CID 86702897

IUPAC4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
SMILESCCc1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25FO3/c1-2-15-6-16(19(22)23)17(21)7-18(15)24-11-20-8-12-3-13(9-20)5-14(4-12)10-20/h6-7,12-14H,2-5,8-11H2,1H3,(H,22,23)
InChIKeyGNSVHLZMGDKPQD-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.68
Rot. Bonds5

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

4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid (PubChem CID 86702897) has the molecular formula C20H25FO3 and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
PubChem CID86702897
Molecular FormulaC20H25FO3
Molecular Weight332.42 g/mol
Exact Mass332.18
IUPAC Name4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
SMILESCCc1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25FO3/c1-2-15-6-16(19(22)23)17(21)7-18(15)24-11-20-8-12-3-13(9-20)5-14(4-12)10-20/h6-7,12-14H,2-5,8-11H2,1H3,(H,22,23)
InChIKeyGNSVHLZMGDKPQD-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid?
The IUPAC name of 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid (CID 86702897) is 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid is CCc1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid?
The InChIKey is GNSVHLZMGDKPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3/c1-2-15-6-16(19(22)23)17(21)7-18(15)24-11-20-8-12-3-13(9-20)5-14(4-12)10-20/h6-7,12-14H,2-5,8-11H2,1H3,(H,22,23).
What are the key properties of 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid?
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid has a molecular weight of 332.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid is sourced from PubChem (CID 86702897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).