1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione

C38H42O6 — CID 162826258

IUPAC1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
SMILESO=C(CCCCCCc1cccc(O)c1-c1ccc2cc(O)ccc2c1)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1
InChIInChI=1S/C38H42O6/c39-31(25-33(41)19-14-26-15-21-35(42)37(22-26)44-34-11-5-6-12-34)10-4-2-1-3-8-27-9-7-13-36(43)38(27)30-17-16-29-24-32(40)20-18-28(29)23-30/h7,9,13,15-18,20-24,34,40,42-43H,1-6,8,10-12,14,19,25H2
InChIKeyLPOXPBUDCBQPKQ-UHFFFAOYSA-N
MW594.75 g/mol
LogP8.60
Rot. Bonds15

About 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione

1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione (PubChem CID 162826258) has the molecular formula C38H42O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
PubChem CID162826258
Molecular FormulaC38H42O6
Molecular Weight594.75 g/mol
Exact Mass594.30
IUPAC Name1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
SMILESO=C(CCCCCCc1cccc(O)c1-c1ccc2cc(O)ccc2c1)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1
InChIInChI=1S/C38H42O6/c39-31(25-33(41)19-14-26-15-21-35(42)37(22-26)44-34-11-5-6-12-34)10-4-2-1-3-8-27-9-7-13-36(43)38(27)30-17-16-29-24-32(40)20-18-28(29)23-30/h7,9,13,15-18,20-24,34,40,42-43H,1-6,8,10-12,14,19,25H2
InChIKeyLPOXPBUDCBQPKQ-UHFFFAOYSA-N
XLogP8.60
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione
CID 163174660
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one
CID 163100342
4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one
CID 163100343
1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163100878
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
CID 162798861

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione?
The IUPAC name of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione (CID 162826258) is 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione?
The canonical SMILES for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione is O=C(CCCCCCc1cccc(O)c1-c1ccc2cc(O)ccc2c1)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione?
The InChIKey is LPOXPBUDCBQPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O6/c39-31(25-33(41)19-14-26-15-21-35(42)37(22-26)44-34-11-5-6-12-34)10-4-2-1-3-8-27-9-7-13-36(43)38(27)30-17-16-29-24-32(40)20-18-28(29)23-30/h7,9,13,15-18,20-24,34,40,42-43H,1-6,8,10-12,14,19,25H2.
What are the key properties of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione?
1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione has a molecular weight of 594.75 g/mol, XLogP of 8.60, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione is sourced from PubChem (CID 162826258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).