1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde

C27H27NO2 — CID 91480615

IUPAC1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1ccccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H27NO2/c29-17-22-4-3-9-28(22)25-6-2-1-5-23(25)21-7-8-26(30)24(13-21)27-14-18-10-19(15-27)12-20(11-18)16-27/h1-9,13,17-20,30H,10-12,14-16H2
InChIKeyIRRRNRFGZKZPRU-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.13
Rot. Bonds4

About 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde

1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde (PubChem CID 91480615) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde
PubChem CID91480615
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1ccccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H27NO2/c29-17-22-4-3-9-28(22)25-6-2-1-5-23(25)21-7-8-26(30)24(13-21)27-14-18-10-19(15-27)12-20(11-18)16-27/h1-9,13,17-20,30H,10-12,14-16H2
InChIKeyIRRRNRFGZKZPRU-UHFFFAOYSA-N
XLogP6.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde (CID 91480615) is 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde is O=Cc1cccn1-c1ccccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde?
The InChIKey is IRRRNRFGZKZPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c29-17-22-4-3-9-28(22)25-6-2-1-5-23(25)21-7-8-26(30)24(13-21)27-14-18-10-19(15-27)12-20(11-18)16-27/h1-9,13,17-20,30H,10-12,14-16H2.
What are the key properties of 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde?
1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde has a molecular weight of 397.52 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 91480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).