(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

C23H23ClO2 — CID 2370438

IUPAC(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H23ClO2/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(25)26-20-9-5-4-8-19(20)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2/t16-,17+,22?,23?
InChIKeyKEIIHVNGPGKKNJ-WDXRGRCHSA-N
MW366.89 g/mol
LogP5.84
Rot. Bonds3

About (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2370438) has the molecular formula C23H23ClO2 and a molecular weight of 366.89 g/mol. Its IUPAC name is (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2370438
Molecular FormulaC23H23ClO2
Molecular Weight366.89 g/mol
Exact Mass366.14
IUPAC Name(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H23ClO2/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(25)26-20-9-5-4-8-19(20)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2/t16-,17+,22?,23?
InChIKeyKEIIHVNGPGKKNJ-WDXRGRCHSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2370438) is (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(Oc1ccccc1-c1ccccc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is KEIIHVNGPGKKNJ-WDXRGRCHSA-N. The full InChI is InChI=1S/C23H23ClO2/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(25)26-20-9-5-4-8-19(20)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2/t16-,17+,22?,23?.
What are the key properties of (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2370438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).