2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one

C34H36O3 — CID 58852432

IUPAC2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C34H36O3/c35-11-1-2-24-3-4-28(17-30(24)34-18-21-12-22(19-34)14-23(13-21)20-34)26-5-6-27-16-29(8-7-25(27)15-26)33-31(36)9-10-32(33)37/h3-8,15-17,21-23,35-36H,1-2,9-14,18-20H2
InChIKeyFAJNGMBBLWPQHK-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.53
Rot. Bonds6

About 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one

2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58852432) has the molecular formula C34H36O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58852432
Molecular FormulaC34H36O3
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C34H36O3/c35-11-1-2-24-3-4-28(17-30(24)34-18-21-12-22(19-34)14-23(13-21)20-34)26-5-6-27-16-29(8-7-25(27)15-26)33-31(36)9-10-32(33)37/h3-8,15-17,21-23,35-36H,1-2,9-14,18-20H2
InChIKeyFAJNGMBBLWPQHK-UHFFFAOYSA-N
XLogP7.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one 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 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one (CID 58852432) is 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one is O=C1CCC(O)=C1c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is FAJNGMBBLWPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O3/c35-11-1-2-24-3-4-28(17-30(24)34-18-21-12-22(19-34)14-23(13-21)20-34)26-5-6-27-16-29(8-7-25(27)15-26)33-31(36)9-10-32(33)37/h3-8,15-17,21-23,35-36H,1-2,9-14,18-20H2.
What are the key properties of 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one?
2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 492.66 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58852432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).