(2,4-dichlorophenyl)methyl adamantane-1-carboxylate

C18H20Cl2O2 — CID 4285258

IUPAC(2,4-dichlorophenyl)methyl adamantane-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20Cl2O2/c19-15-2-1-14(16(20)6-15)10-22-17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyDKWQQQNFSKVAII-UHFFFAOYSA-N
MW339.26 g/mol
LogP5.25
Rot. Bonds3

About (2,4-dichlorophenyl)methyl adamantane-1-carboxylate

(2,4-dichlorophenyl)methyl adamantane-1-carboxylate (PubChem CID 4285258) has the molecular formula C18H20Cl2O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl adamantane-1-carboxylate
PubChem CID4285258
Molecular FormulaC18H20Cl2O2
Molecular Weight339.26 g/mol
Exact Mass338.08
IUPAC Name(2,4-dichlorophenyl)methyl adamantane-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20Cl2O2/c19-15-2-1-14(16(20)6-15)10-22-17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyDKWQQQNFSKVAII-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.26
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(2,4-dichlorophenyl)methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2376302
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(2,4-dichlorophenyl)methyl cyclobutanecarboxylate
CID 2374200
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl adamantane-1-carboxylate
CID 7866937
1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
CID 114967204
1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103047976
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 23936826
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
N'-(2,5-dichlorophenyl)adamantane-1-carbohydrazide
CID 11955959
[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 4299627

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl adamantane-1-carboxylate?
The IUPAC name of (2,4-dichlorophenyl)methyl adamantane-1-carboxylate (CID 4285258) is (2,4-dichlorophenyl)methyl adamantane-1-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl adamantane-1-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl)methyl adamantane-1-carboxylate is O=C(OCc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2,4-dichlorophenyl)methyl adamantane-1-carboxylate?
The InChIKey is DKWQQQNFSKVAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O2/c19-15-2-1-14(16(20)6-15)10-22-17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2.
What are the key properties of (2,4-dichlorophenyl)methyl adamantane-1-carboxylate?
(2,4-dichlorophenyl)methyl adamantane-1-carboxylate has a molecular weight of 339.26 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl adamantane-1-carboxylate is sourced from PubChem (CID 4285258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).