5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one

C39H49NO6 — CID 163100795

About 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one

5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one (PubChem CID 163100795) has the molecular formula C39H49NO6 and a molecular weight of 627.82 g/mol. Its IUPAC name is 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
• PubChem CID: 163100795
• Molecular Formula: C39H49NO6
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.36
• IUPAC Name: 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
• SMILES: COc1ccc(CCC(=O)CC(O)CCCCCCCc2cccc(NCC(C)O)c2)cc1OCc1ccc2cc(O)ccc2c1
• InChI: InChI=1S/C39H49NO6/c1-28(41)26-40-34-11-8-10-29(22-34)9-6-4-3-5-7-12-35(42)25-37(44)18-14-30-15-20-38(45-2)39(23-30)46-27-31-13-16-33-24-36(43)19-17-32(33)21-31/h8,10-11,13,15-17,19-24,28,35,40-43H,3-7,9,12,14,18,25-27H2,1-2H3
• InChIKey: YQXJRJPYUKWDGI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one?

The IUPAC name of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one (CID 163100795) is 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one.

What is the SMILES notation for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one?

The canonical SMILES for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one is COc1ccc(CCC(=O)CC(O)CCCCCCCc2cccc(NCC(C)O)c2)cc1OCc1ccc2cc(O)ccc2c1.

What is the InChIKey of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one?

The InChIKey is YQXJRJPYUKWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO6/c1-28(41)26-40-34-11-8-10-29(22-34)9-6-4-3-5-7-12-35(42)25-37(44)18-14-30-15-20-38(45-2)39(23-30)46-27-31-13-16-33-24-36(43)19-17-32(33)21-31/h8,10-11,13,15-17,19-24,28,35,40-43H,3-7,9,12,14,18,25-27H2,1-2H3.

What are the key properties of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one?

5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one has a molecular weight of 627.82 g/mol, XLogP of 7.76, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one is sourced from PubChem (CID 163100795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).