(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one

C34H36O5 — CID 162898704

About (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one

(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one (PubChem CID 162898704) has the molecular formula C34H36O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one.

Molecular Properties

• Compound Name: (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
• PubChem CID: 162898704
• Molecular Formula: C34H36O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.26
• IUPAC Name: (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
• SMILES: CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OCCc2ccc(O)cc2)c1)c1ccc2ccc(O)cc2c1
• InChI: InChI=1S/C34H36O5/c1-2-3-4-5-6-7-32(37)31(27-12-11-26-13-16-30(36)23-28(26)22-27)20-25-10-17-33(38)34(21-25)39-19-18-24-8-14-29(35)15-9-24/h6-17,21-23,31,35-36,38H,2-5,18-20H2,1H3/b7-6+/t31-/m1/s1
• InChIKey: CSVZSFKOXPXORL-FLGLVYIJSA-N
• XLogP: 7.61
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?

The IUPAC name of (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one (CID 162898704) is (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one.

What is the SMILES notation for (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?

The canonical SMILES for (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one is CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OCCc2ccc(O)cc2)c1)c1ccc2ccc(O)cc2c1.

What is the InChIKey of (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?

The InChIKey is CSVZSFKOXPXORL-FLGLVYIJSA-N. The full InChI is InChI=1S/C34H36O5/c1-2-3-4-5-6-7-32(37)31(27-12-11-26-13-16-30(36)23-28(26)22-27)20-25-10-17-33(38)34(21-25)39-19-18-24-8-14-29(35)15-9-24/h6-17,21-23,31,35-36,38H,2-5,18-20H2,1H3/b7-6+/t31-/m1/s1.

What are the key properties of (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?

(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one has a molecular weight of 524.66 g/mol, XLogP of 7.61, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one is sourced from PubChem (CID 162898704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).