1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one

C20H26O2 — CID 135008863

IUPAC1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-22-18-5-2-14(3-6-18)4-7-19(21)20-11-15-8-16(12-20)10-17(9-15)13-20/h2-3,5-6,15-17H,4,7-13H2,1H3
InChIKeyCSNDATOEQFKIMC-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.41
Rot. Bonds5

About 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one

1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 135008863) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID135008863
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-22-18-5-2-14(3-6-18)4-7-19(21)20-11-15-8-16(12-20)10-17(9-15)13-20/h2-3,5-6,15-17H,4,7-13H2,1H3
InChIKeyCSNDATOEQFKIMC-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
1-(1-ethoxycyclopentyl)-3-(4-methoxyphenyl)propan-1-one
CID 116747836
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
1-(1-methoxycycloheptyl)-3-(4-methoxyphenyl)propan-1-one
CID 116750532
1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
CID 23355088
N-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 29295661
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
(1S,8R)-N-(4-methoxyphenyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 935322
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532
formyl 3-(4-methoxyphenyl)propanoate
CID 174628635
1-[(4-methoxyphenyl)methylsulfonyl]adamantane
CID 167898856

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one (CID 135008863) is 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is CSNDATOEQFKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-22-18-5-2-14(3-6-18)4-7-19(21)20-11-15-8-16(12-20)10-17(9-15)13-20/h2-3,5-6,15-17H,4,7-13H2,1H3.
What are the key properties of 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one?
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 135008863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).