cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid

C24H28ClFO4 — CID 126636587

IUPACcis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H28ClFO4/c25-19-7-18(22(27)16-2-1-3-17(16)23(28)29)20(26)8-21(19)30-12-24-9-13-4-14(10-24)6-15(5-13)11-24/h7-8,13-17H,1-6,9-12H2,(H,28,29)/t13?,14?,15?,16-,17+,24?/m0/s1
InChIKeyXCAYZSHDVQUOSX-GZOOIUSOSA-N
MW434.94 g/mol
LogP5.76
Rot. Bonds6

About cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid (PubChem CID 126636587) has the molecular formula C24H28ClFO4 and a molecular weight of 434.94 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
PubChem CID126636587
Molecular FormulaC24H28ClFO4
Molecular Weight434.94 g/mol
Exact Mass434.17
IUPAC Namecis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H28ClFO4/c25-19-7-18(22(27)16-2-1-3-17(16)23(28)29)20(26)8-21(19)30-12-24-9-13-4-14(10-24)6-15(5-13)11-24/h7-8,13-17H,1-6,9-12H2,(H,28,29)/t13?,14?,15?,16-,17+,24?/m0/s1
InChIKeyXCAYZSHDVQUOSX-GZOOIUSOSA-N
XLogP5.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
CID 148941051
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
CID 166761434
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292
2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid
CID 126624048
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
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
CID 103301548
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
CID 163779750
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 118648896

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid (CID 126636587) is cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid is O=C(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is XCAYZSHDVQUOSX-GZOOIUSOSA-N. The full InChI is InChI=1S/C24H28ClFO4/c25-19-7-18(22(27)16-2-1-3-17(16)23(28)29)20(26)8-21(19)30-12-24-9-13-4-14(10-24)6-15(5-13)11-24/h7-8,13-17H,1-6,9-12H2,(H,28,29)/t13?,14?,15?,16-,17+,24?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 434.94 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 126636587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).