1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde

C34H39Cl2NO2 — CID 160626621

IUPAC1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Cl)cc2)CC1.O=CC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClNO.C10H9ClO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14;11-9-3-1-8(2-4-9)10(7-12)5-6-10/h3-6,14-17,20-21H,7-13H2,1-2H3;1-4,7H,5-6H2
InChIKeyRHJPMHMHIYIXRK-UHFFFAOYSA-N
MW564.60 g/mol
LogP8.00
Rot. Bonds5

About 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde

1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde (PubChem CID 160626621) has the molecular formula C34H39Cl2NO2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde
PubChem CID160626621
Molecular FormulaC34H39Cl2NO2
Molecular Weight564.60 g/mol
Exact Mass563.24
IUPAC Name1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Cl)cc2)CC1.O=CC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClNO.C10H9ClO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14;11-9-3-1-8(2-4-9)10(7-12)5-6-10/h3-6,14-17,20-21H,7-13H2,1-2H3;1-4,7H,5-6H2
InChIKeyRHJPMHMHIYIXRK-UHFFFAOYSA-N
XLogP8.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one
CID 46183170
(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
CID 46183410
1-(4-chlorophenyl)cyclohexane-1-carbaldehyde
CID 21475899
2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one
CID 59361496
1-(2-adamantyl)-3,3-dimethyl-4-(4-propan-2-ylphenyl)azetidin-2-one
CID 46185365
1-(4-cyclopropylphenyl)cyclopropane-1-carbaldehyde
CID 117047057
ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127
1-(7-chloronaphthalen-2-yl)cyclopropane-1-carbaldehyde
CID 105488768
1-(2-adamantyl)-4-(3-chlorophenyl)-4-methylimidazolidin-2-one
CID 141205331
1-(4-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
CID 105446585
1-phenylcyclopropane-1-carbaldehyde
CID 11008055
N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 26392564

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde (CID 160626621) is 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Cl)cc2)CC1.O=CC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is RHJPMHMHIYIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO.C10H9ClO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14;11-9-3-1-8(2-4-9)10(7-12)5-6-10/h3-6,14-17,20-21H,7-13H2,1-2H3;1-4,7H,5-6H2.
What are the key properties of 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde?
1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 564.60 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[1-(4-chlorophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one;1-(4-chlorophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 160626621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).