diphenyl adamantane-1,3-dicarboxylate

C24H24O4 — CID 10474666

IUPACdiphenyl adamantane-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C12CC3CC(C1)CC(C(=O)Oc1ccccc1)(C3)C2
InChIInChI=1S/C24H24O4/c25-21(27-19-7-3-1-4-8-19)23-12-17-11-18(13-23)15-24(14-17,16-23)22(26)28-20-9-5-2-6-10-20/h1-10,17-18H,11-16H2
InChIKeyUVJACZGZHWGDPM-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.78
Rot. Bonds4

About diphenyl adamantane-1,3-dicarboxylate

diphenyl adamantane-1,3-dicarboxylate (PubChem CID 10474666) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is diphenyl adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl adamantane-1,3-dicarboxylate
PubChem CID10474666
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Namediphenyl adamantane-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C12CC3CC(C1)CC(C(=O)Oc1ccccc1)(C3)C2
InChIInChI=1S/C24H24O4/c25-21(27-19-7-3-1-4-8-19)23-12-17-11-18(13-23)15-24(14-17,16-23)22(26)28-20-9-5-2-6-10-20/h1-10,17-18H,11-16H2
InChIKeyUVJACZGZHWGDPM-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl adamantane-1,3-dicarboxylate?
The IUPAC name of diphenyl adamantane-1,3-dicarboxylate (CID 10474666) is diphenyl adamantane-1,3-dicarboxylate.
What is the SMILES notation for diphenyl adamantane-1,3-dicarboxylate?
The canonical SMILES for diphenyl adamantane-1,3-dicarboxylate is O=C(Oc1ccccc1)C12CC3CC(C1)CC(C(=O)Oc1ccccc1)(C3)C2.
What is the InChIKey of diphenyl adamantane-1,3-dicarboxylate?
The InChIKey is UVJACZGZHWGDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c25-21(27-19-7-3-1-4-8-19)23-12-17-11-18(13-23)15-24(14-17,16-23)22(26)28-20-9-5-2-6-10-20/h1-10,17-18H,11-16H2.
What are the key properties of diphenyl adamantane-1,3-dicarboxylate?
diphenyl adamantane-1,3-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl adamantane-1,3-dicarboxylate is sourced from PubChem (CID 10474666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).