2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid

C20H25ClO2 — CID 59336854

IUPAC2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid
SMILESCC12CC3CC(C1)C(CC(=O)O)(Cc1ccccc1Cl)C(C3)C2
InChIInChI=1S/C20H25ClO2/c1-19-8-13-6-15(10-19)20(12-18(22)23,16(7-13)11-19)9-14-4-2-3-5-17(14)21/h2-5,13,15-16H,6-12H2,1H3,(H,22,23)
InChIKeyYWJGJHYLJHEECT-UHFFFAOYSA-N
MW332.87 g/mol
LogP5.19
Rot. Bonds4

About 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid

2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid (PubChem CID 59336854) has the molecular formula C20H25ClO2 and a molecular weight of 332.87 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid
PubChem CID59336854
Molecular FormulaC20H25ClO2
Molecular Weight332.87 g/mol
Exact Mass332.15
IUPAC Name2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid
SMILESCC12CC3CC(C1)C(CC(=O)O)(Cc1ccccc1Cl)C(C3)C2
InChIInChI=1S/C20H25ClO2/c1-19-8-13-6-15(10-19)20(12-18(22)23,16(7-13)11-19)9-14-4-2-3-5-17(14)21/h2-5,13,15-16H,6-12H2,1H3,(H,22,23)
InChIKeyYWJGJHYLJHEECT-UHFFFAOYSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid (CID 59336854) is 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid is CC12CC3CC(C1)C(CC(=O)O)(Cc1ccccc1Cl)C(C3)C2.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid?
The InChIKey is YWJGJHYLJHEECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO2/c1-19-8-13-6-15(10-19)20(12-18(22)23,16(7-13)11-19)9-14-4-2-3-5-17(14)21/h2-5,13,15-16H,6-12H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid?
2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid has a molecular weight of 332.87 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid is sourced from PubChem (CID 59336854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).