2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

C27H32O4 — CID 2084263

IUPAC2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C27H32O4/c1-19-3-5-22(6-4-19)26-14-20-13-21(15-26)17-27(16-20,18-26)25(28)31-12-11-30-24-9-7-23(29-2)8-10-24/h3-10,20-21H,11-18H2,1-2H3/t20-,21+,26?,27?
InChIKeyKZZVLGJSRNSPAN-FTRDYKAISA-N
MW420.55 g/mol
LogP5.46
Rot. Bonds7

About 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 2084263) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID2084263
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C27H32O4/c1-19-3-5-22(6-4-19)26-14-20-13-21(15-26)17-27(16-20,18-26)25(28)31-12-11-30-24-9-7-23(29-2)8-10-24/h3-10,20-21H,11-18H2,1-2H3/t20-,21+,26?,27?
InChIKeyKZZVLGJSRNSPAN-FTRDYKAISA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
CID 101394241
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 2084263) is 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is COc1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is KZZVLGJSRNSPAN-FTRDYKAISA-N. The full InChI is InChI=1S/C27H32O4/c1-19-3-5-22(6-4-19)26-14-20-13-21(15-26)17-27(16-20,18-26)25(28)31-12-11-30-24-9-7-23(29-2)8-10-24/h3-10,20-21H,11-18H2,1-2H3/t20-,21+,26?,27?.
What are the key properties of 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 2084263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).