3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate

C28H32O4-2 — CID 3417416

IUPAC3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(C1)CC(c1ccc(C45CC6CC(CC(C(=O)[O-])(C6)C4)C5)cc1)(C3)C2
InChIInChI=1S/C28H34O4/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32)/p-2
InChIKeySEBFRJUCYLOQKF-UHFFFAOYSA-L
MW432.56 g/mol
LogP2.86
Rot. Bonds4

About 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate

3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate (PubChem CID 3417416) has the molecular formula C28H32O4-2 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate.

Molecular Properties

Compound Name3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
PubChem CID3417416
Molecular FormulaC28H32O4-2
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(C1)CC(c1ccc(C45CC6CC(CC(C(=O)[O-])(C6)C4)C5)cc1)(C3)C2
InChIInChI=1S/C28H34O4/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32)/p-2
InChIKeySEBFRJUCYLOQKF-UHFFFAOYSA-L
XLogP2.86
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
3-(4-fluorophenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269419
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate?
The IUPAC name of 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate (CID 3417416) is 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate.
What is the SMILES notation for 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate?
The canonical SMILES for 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate is O=C([O-])C12CC3CC(C1)CC(c1ccc(C45CC6CC(CC(C(=O)[O-])(C6)C4)C5)cc1)(C3)C2.
What is the InChIKey of 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate?
The InChIKey is SEBFRJUCYLOQKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H34O4/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32)/p-2.
What are the key properties of 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate?
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate is sourced from PubChem (CID 3417416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).