2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid

C19H23ClO2 — CID 57398049

IUPAC2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid
SMILESO=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClO2/c20-17-3-1-2-12(9-17)10-19(11-18(21)22)15-5-13-4-14(7-15)8-16(19)6-13/h1-3,9,13-16H,4-8,10-11H2,(H,21,22)
InChIKeyANFXMUKLRZSUJQ-UHFFFAOYSA-N
MW318.84 g/mol
LogP4.80
Rot. Bonds4

About 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid

2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid (PubChem CID 57398049) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid
PubChem CID57398049
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid
SMILESO=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClO2/c20-17-3-1-2-12(9-17)10-19(11-18(21)22)15-5-13-4-14(7-15)8-16(19)6-13/h1-3,9,13-16H,4-8,10-11H2,(H,21,22)
InChIKeyANFXMUKLRZSUJQ-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid (CID 57398049) is 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid is O=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid?
The InChIKey is ANFXMUKLRZSUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO2/c20-17-3-1-2-12(9-17)10-19(11-18(21)22)15-5-13-4-14(7-15)8-16(19)6-13/h1-3,9,13-16H,4-8,10-11H2,(H,21,22).
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid?
2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid has a molecular weight of 318.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]-2-adamantyl]acetic acid is sourced from PubChem (CID 57398049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).