bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol

C50H54O7 — CID 161418686

IUPACbis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
SMILESCC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.CC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C16H18O2.3C6H6O/c2*1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;3*7-6-4-2-1-3-5-6/h2*3-12,17-18H,1-2H3;3*1-5,7H
InChIKeyVWKZAOYGNLVHKE-UHFFFAOYSA-N
MW766.98 g/mol
LogP12.19
Rot. Bonds6

About bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol

bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol (PubChem CID 161418686) has the molecular formula C50H54O7 and a molecular weight of 766.98 g/mol. Its IUPAC name is bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol.

Molecular Properties

Compound Namebis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
PubChem CID161418686
Molecular FormulaC50H54O7
Molecular Weight766.98 g/mol
Exact Mass766.39
IUPAC Namebis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
SMILESCC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.CC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C16H18O2.3C6H6O/c2*1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;3*7-6-4-2-1-3-5-6/h2*3-12,17-18H,1-2H3;3*1-5,7H
InChIKeyVWKZAOYGNLVHKE-UHFFFAOYSA-N
XLogP12.19
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 512.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-amino-2-phenylpropyl)phenol;hydrochloride
CID 67712087
CID 158708820
CID 158708820
phenol;propan-2-ylphosphane
CID 142173645
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
ethane;phenol
CID 161156308
ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
2-methylpropan-1-ol;phenol
CID 158335156
phenol;bis(yttrium)
CID 59089942
phenol;phosphane
CID 159689182
CID 67496590
CID 67496590
argon;phenol
CID 159678450

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol?
The IUPAC name of bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol (CID 161418686) is bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol.
What is the SMILES notation for bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol?
The canonical SMILES for bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol is CC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.CC(c1ccc(O)cc1)C(C)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol?
The InChIKey is VWKZAOYGNLVHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18O2.3C6H6O/c2*1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;3*7-6-4-2-1-3-5-6/h2*3-12,17-18H,1-2H3;3*1-5,7H.
What are the key properties of bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol?
bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol has a molecular weight of 766.98 g/mol, XLogP of 12.19, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol is sourced from PubChem (CID 161418686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).