3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde

C25H28FNO2 — CID 86592371

IUPAC3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde
SMILESCN(C)c1ccc(C=O)cc1-c1cc(F)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28FNO2/c1-27(2)23-4-3-15(14-28)8-20(23)19-9-21(24(29)22(26)10-19)25-11-16-5-17(12-25)7-18(6-16)13-25/h3-4,8-10,14,16-18,29H,5-7,11-13H2,1-2H3
InChIKeyOCVNKBRHURNESA-UHFFFAOYSA-N
MW393.50 g/mol
LogP5.54
Rot. Bonds4

About 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde

3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde (PubChem CID 86592371) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde
PubChem CID86592371
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde
SMILESCN(C)c1ccc(C=O)cc1-c1cc(F)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28FNO2/c1-27(2)23-4-3-15(14-28)8-20(23)19-9-21(24(29)22(26)10-19)25-11-16-5-17(12-25)7-18(6-16)13-25/h3-4,8-10,14,16-18,29H,5-7,11-13H2,1-2H3
InChIKeyOCVNKBRHURNESA-UHFFFAOYSA-N
XLogP5.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde?
The IUPAC name of 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde (CID 86592371) is 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde.
What is the SMILES notation for 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde?
The canonical SMILES for 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde is CN(C)c1ccc(C=O)cc1-c1cc(F)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde?
The InChIKey is OCVNKBRHURNESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-27(2)23-4-3-15(14-28)8-20(23)19-9-21(24(29)22(26)10-19)25-11-16-5-17(12-25)7-18(6-16)13-25/h3-4,8-10,14,16-18,29H,5-7,11-13H2,1-2H3.
What are the key properties of 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde?
3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde has a molecular weight of 393.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]-4-(dimethylamino)benzaldehyde is sourced from PubChem (CID 86592371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).