11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one

C34H39NO5 — CID 162868824

IUPAC11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C34H39NO5/c1-24(36)7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(21-25)40-20-18-26-11-14-30(38)23-31(26)27-12-15-32-28(22-27)17-19-35-32/h6,8,10-12,14-17,19,21-24,35-36,38-39H,2-5,7,9,13,18,20H2,1H3
InChIKeyHPTHAFYSYHGQGX-UHFFFAOYSA-N
MW541.69 g/mol
LogP7.26
Rot. Bonds15

About 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one

11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one (PubChem CID 162868824) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one.

Molecular Properties

Compound Name11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
PubChem CID162868824
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Name11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C34H39NO5/c1-24(36)7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(21-25)40-20-18-26-11-14-30(38)23-31(26)27-12-15-32-28(22-27)17-19-35-32/h6,8,10-12,14-17,19,21-24,35-36,38-39H,2-5,7,9,13,18,20H2,1H3
InChIKeyHPTHAFYSYHGQGX-UHFFFAOYSA-N
XLogP7.26
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one?
The IUPAC name of 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one (CID 162868824) is 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one.
What is the SMILES notation for 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one?
The canonical SMILES for 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one is CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one?
The InChIKey is HPTHAFYSYHGQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO5/c1-24(36)7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(21-25)40-20-18-26-11-14-30(38)23-31(26)27-12-15-32-28(22-27)17-19-35-32/h6,8,10-12,14-17,19,21-24,35-36,38-39H,2-5,7,9,13,18,20H2,1H3.
What are the key properties of 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one?
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one has a molecular weight of 541.69 g/mol, XLogP of 7.26, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one is sourced from PubChem (CID 162868824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).