5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol

C36H42O12 — CID 53305209

IUPAC5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
SMILESOc1cc(O)cc(OCCCCOc2cc(OCCCCOc3cc(O)cc(O)c3)cc(OCCCCOc3cc(O)cc(O)c3)c2)c1
InChIInChI=1S/C36H42O12/c37-25-13-26(38)17-31(16-25)43-7-1-4-10-46-34-22-35(47-11-5-2-8-44-32-18-27(39)14-28(40)19-32)24-36(23-34)48-12-6-3-9-45-33-20-29(41)15-30(42)21-33/h13-24,37-42H,1-12H2
InChIKeyHRRREYFWFNRABU-UHFFFAOYSA-N
MW666.72 g/mol
LogP6.63
Rot. Bonds21

About 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol

5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol (PubChem CID 53305209) has the molecular formula C36H42O12 and a molecular weight of 666.72 g/mol. Its IUPAC name is 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
PubChem CID53305209
Molecular FormulaC36H42O12
Molecular Weight666.72 g/mol
Exact Mass666.27
IUPAC Name5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
SMILESOc1cc(O)cc(OCCCCOc2cc(OCCCCOc3cc(O)cc(O)c3)cc(OCCCCOc3cc(O)cc(O)c3)c2)c1
InChIInChI=1S/C36H42O12/c37-25-13-26(38)17-31(16-25)43-7-1-4-10-46-34-22-35(47-11-5-2-8-44-32-18-27(39)14-28(40)19-32)24-36(23-34)48-12-6-3-9-45-33-20-29(41)15-30(42)21-33/h13-24,37-42H,1-12H2
InChIKeyHRRREYFWFNRABU-UHFFFAOYSA-N
XLogP6.63
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 56.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

11-(3,5-dihydroxyphenoxy)undecanoic acid
CID 42626374
5-pent-4-enoxybenzene-1,3-diol
CID 144789382
3-decoxy-5-methylphenol
CID 107679752
5-[[3-[[3-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(3,5-dihydroxyphenyl)methoxy]phenoxy]methyl]benzene-1,3-diol
CID 58912216
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
5-[3,5-bis(3,5-dihydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830586
3-hex-5-ynoxy-5-methylphenol
CID 142382541
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol
CID 146557382
3-(3-hydroxy-3-methylbutoxy)-5-methoxyphenol
CID 59527538
3-(3-chloropropoxy)-5-ethylphenol
CID 142783506
5-[2-[3-[[3-[[3-[[3-[[3-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-5-hydroxyphenyl]methoxy]-5-[[3-[(3,5-dihydroxyphenyl)methoxy]-5-hydroxyphenyl]methoxy]phenyl]methoxy]-5-(methoxymethyl)phenoxy]methyl]-5-hydroxyphenoxy]methyl]-5-hydroxyphenoxy]ethyl]benzene-1,3-diol
CID 59939789
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol?
The IUPAC name of 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol (CID 53305209) is 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol.
What is the SMILES notation for 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol?
The canonical SMILES for 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol is Oc1cc(O)cc(OCCCCOc2cc(OCCCCOc3cc(O)cc(O)c3)cc(OCCCCOc3cc(O)cc(O)c3)c2)c1.
What is the InChIKey of 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol?
The InChIKey is HRRREYFWFNRABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O12/c37-25-13-26(38)17-31(16-25)43-7-1-4-10-46-34-22-35(47-11-5-2-8-44-32-18-27(39)14-28(40)19-32)24-36(23-34)48-12-6-3-9-45-33-20-29(41)15-30(42)21-33/h13-24,37-42H,1-12H2.
What are the key properties of 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol?
5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol has a molecular weight of 666.72 g/mol, XLogP of 6.63, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol is sourced from PubChem (CID 53305209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).