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

C24H28ClFO4 — CID 126624048

IUPAC2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid
SMILESCOc1c(F)c(C(=O)C2CCCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClFO4/c1-30-22-19(24-9-12-5-13(10-24)7-14(6-12)11-24)18(25)8-17(20(22)26)21(27)15-3-2-4-16(15)23(28)29/h8,12-16H,2-7,9-11H2,1H3,(H,28,29)
InChIKeyTVBBFXXFKVXWQL-UHFFFAOYSA-N
MW434.94 g/mol
LogP5.64
Rot. Bonds5

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

2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid (PubChem CID 126624048) has the molecular formula C24H28ClFO4 and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid
PubChem CID126624048
Molecular FormulaC24H28ClFO4
Molecular Weight434.94 g/mol
Exact Mass434.17
IUPAC Name2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid
SMILESCOc1c(F)c(C(=O)C2CCCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClFO4/c1-30-22-19(24-9-12-5-13(10-24)7-14(6-12)11-24)18(25)8-17(20(22)26)21(27)15-3-2-4-16(15)23(28)29/h8,12-16H,2-7,9-11H2,1H3,(H,28,29)
InChIKeyTVBBFXXFKVXWQL-UHFFFAOYSA-N
XLogP5.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclobutane-1-carboxylic acid
CID 126624007
methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate
CID 146443318
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
CID 103301548
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
(2,5-dichloro-4-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176675
(2-aminocyclopropyl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 141049303
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
CID 148941051
trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 126636606
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
CID 90476274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid (CID 126624048) is 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid is COc1c(F)c(C(=O)C2CCCC2C(=O)O)cc(Cl)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is TVBBFXXFKVXWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFO4/c1-30-22-19(24-9-12-5-13(10-24)7-14(6-12)11-24)18(25)8-17(20(22)26)21(27)15-3-2-4-16(15)23(28)29/h8,12-16H,2-7,9-11H2,1H3,(H,28,29).
What are the key properties of 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid?
2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 434.94 g/mol, XLogP of 5.64, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 126624048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).