[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C25H31ClO3 — CID 7843965

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H31ClO3/c26-25-13-17-10-18(14-25)12-24(11-17,16-25)23(28)29-15-22(27)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-9,17-19H,1-5,10-16H2/t17-,18+,24?,25?
InChIKeyQWWXZJGRATXOHP-FLCJAFJVSA-N
MW414.97 g/mol
LogP6.04
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843965) has the molecular formula C25H31ClO3 and a molecular weight of 414.97 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843965
Molecular FormulaC25H31ClO3
Molecular Weight414.97 g/mol
Exact Mass414.20
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H31ClO3/c26-25-13-17-10-18(14-25)12-24(11-17,16-25)23(28)29-15-22(27)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-9,17-19H,1-5,10-16H2/t17-,18+,24?,25?
InChIKeyQWWXZJGRATXOHP-FLCJAFJVSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.97
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23351981
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5023291
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2413062
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843965) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is QWWXZJGRATXOHP-FLCJAFJVSA-N. The full InChI is InChI=1S/C25H31ClO3/c26-25-13-17-10-18(14-25)12-24(11-17,16-25)23(28)29-15-22(27)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-9,17-19H,1-5,10-16H2/t17-,18+,24?,25?.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 414.97 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).