2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid

C18H21ClO2 — CID 1475853

IUPAC2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21ClO2/c19-16-3-1-13(2-4-16)18(10-17(20)21)14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15H,5-10H2,(H,20,21)
InChIKeyLZKWXNMCVNQXEH-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.51
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid

2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid (PubChem CID 1475853) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid
PubChem CID1475853
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21ClO2/c19-16-3-1-13(2-4-16)18(10-17(20)21)14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15H,5-10H2,(H,20,21)
InChIKeyLZKWXNMCVNQXEH-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid (CID 1475853) is 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid is O=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid?
The InChIKey is LZKWXNMCVNQXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c19-16-3-1-13(2-4-16)18(10-17(20)21)14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15H,5-10H2,(H,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid?
2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid has a molecular weight of 304.82 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 1475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).