2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid

C23H26ClFO4 — CID 126624007

IUPAC2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid
SMILESCOc1c(F)c(C(=O)C2CCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClFO4/c1-29-21-18(23-8-11-4-12(9-23)6-13(5-11)10-23)17(24)7-16(19(21)25)20(26)14-2-3-15(14)22(27)28/h7,11-15H,2-6,8-10H2,1H3,(H,27,28)
InChIKeyRFKZJWYLCFWQDH-UHFFFAOYSA-N
MW420.91 g/mol
LogP5.25
Rot. Bonds5

About 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid

2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid (PubChem CID 126624007) has the molecular formula C23H26ClFO4 and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid
PubChem CID126624007
Molecular FormulaC23H26ClFO4
Molecular Weight420.91 g/mol
Exact Mass420.15
IUPAC Name2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid
SMILESCOc1c(F)c(C(=O)C2CCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClFO4/c1-29-21-18(23-8-11-4-12(9-23)6-13(5-11)10-23)17(24)7-16(19(21)25)20(26)14-2-3-15(14)22(27)28/h7,11-15H,2-6,8-10H2,1H3,(H,27,28)
InChIKeyRFKZJWYLCFWQDH-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid (CID 126624007) is 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid is COc1c(F)c(C(=O)C2CCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid?
The InChIKey is RFKZJWYLCFWQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFO4/c1-29-21-18(23-8-11-4-12(9-23)6-13(5-11)10-23)17(24)7-16(19(21)25)20(26)14-2-3-15(14)22(27)28/h7,11-15H,2-6,8-10H2,1H3,(H,27,28).
What are the key properties of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid?
2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid has a molecular weight of 420.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).