2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid

C24H30ClFO3 — CID 148941051

IUPAC2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Cc1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30ClFO3/c25-20-8-18(7-17-2-1-3-19(17)23(27)28)21(26)9-22(20)29-13-24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,14-17,19H,1-7,10-13H2,(H,27,28)
InChIKeyPNXJYWYMZOECIF-UHFFFAOYSA-N
MW420.95 g/mol
LogP6.12
Rot. Bonds6

About 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid

2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 148941051) has the molecular formula C24H30ClFO3 and a molecular weight of 420.95 g/mol. Its IUPAC name is 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
PubChem CID148941051
Molecular FormulaC24H30ClFO3
Molecular Weight420.95 g/mol
Exact Mass420.19
IUPAC Name2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Cc1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30ClFO3/c25-20-8-18(7-17-2-1-3-19(17)23(27)28)21(26)9-22(20)29-13-24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,14-17,19H,1-7,10-13H2,(H,27,28)
InChIKeyPNXJYWYMZOECIF-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.95
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid (CID 148941051) is 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1Cc1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is PNXJYWYMZOECIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFO3/c25-20-8-18(7-17-2-1-3-19(17)23(27)28)21(26)9-22(20)29-13-24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,14-17,19H,1-7,10-13H2,(H,27,28).
What are the key properties of 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid?
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 420.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 148941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).