(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate

C22H23ClO2 — CID 7919987

IUPAC(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H23ClO2/c23-19-5-6-20(18-4-2-1-3-17(18)19)25-21(24)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2
InChIKeyBJZPDMDPVSUOSM-UHFFFAOYSA-N
MW354.88 g/mol
LogP6.01
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate

(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate (PubChem CID 7919987) has the molecular formula C22H23ClO2 and a molecular weight of 354.88 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
PubChem CID7919987
Molecular FormulaC22H23ClO2
Molecular Weight354.88 g/mol
Exact Mass354.14
IUPAC Name(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H23ClO2/c23-19-5-6-20(18-4-2-1-3-17(18)19)25-21(24)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2
InChIKeyBJZPDMDPVSUOSM-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate?
The IUPAC name of (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate (CID 7919987) is (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate is O=C(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate?
The InChIKey is BJZPDMDPVSUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO2/c23-19-5-6-20(18-4-2-1-3-17(18)19)25-21(24)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2.
What are the key properties of (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate?
(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate has a molecular weight of 354.88 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate is sourced from PubChem (CID 7919987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).