4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol

C22H22O4 — CID 57182944

IUPAC4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
SMILESOc1ccc(CCCC(c2ccccc2)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C22H22O4/c23-19-11-9-15(13-21(19)25)5-4-8-18(16-6-2-1-3-7-16)17-10-12-20(24)22(26)14-17/h1-3,6-7,9-14,18,23-26H,4-5,8H2
InChIKeyJOCQTITZJJSGGD-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.66
Rot. Bonds6

About 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol

4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol (PubChem CID 57182944) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
PubChem CID57182944
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
SMILESOc1ccc(CCCC(c2ccccc2)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C22H22O4/c23-19-11-9-15(13-21(19)25)5-4-8-18(16-6-2-1-3-7-16)17-10-12-20(24)22(26)14-17/h1-3,6-7,9-14,18,23-26H,4-5,8H2
InChIKeyJOCQTITZJJSGGD-UHFFFAOYSA-N
XLogP4.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol (CID 57182944) is 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol is Oc1ccc(CCCC(c2ccccc2)c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol?
The InChIKey is JOCQTITZJJSGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c23-19-11-9-15(13-21(19)25)5-4-8-18(16-6-2-1-3-7-16)17-10-12-20(24)22(26)14-17/h1-3,6-7,9-14,18,23-26H,4-5,8H2.
What are the key properties of 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol?
4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol has a molecular weight of 350.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol is sourced from PubChem (CID 57182944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).