4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol

C25H28O4 — CID 67315319

IUPAC4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol
SMILESCCCc1cc(C(c2ccc(O)c(O)c2)c2ccc(O)c(CCC)c2)ccc1O
InChIInChI=1S/C25H28O4/c1-3-5-16-13-18(7-10-21(16)26)25(20-9-12-23(28)24(29)15-20)19-8-11-22(27)17(14-19)6-4-2/h7-15,25-29H,3-6H2,1-2H3
InChIKeyCYMSRCJYYXBBMZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.59
Rot. Bonds7

About 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol

4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol (PubChem CID 67315319) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol
PubChem CID67315319
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol
SMILESCCCc1cc(C(c2ccc(O)c(O)c2)c2ccc(O)c(CCC)c2)ccc1O
InChIInChI=1S/C25H28O4/c1-3-5-16-13-18(7-10-21(16)26)25(20-9-12-23(28)24(29)15-20)19-8-11-22(27)17(14-19)6-4-2/h7-15,25-29H,3-6H2,1-2H3
InChIKeyCYMSRCJYYXBBMZ-UHFFFAOYSA-N
XLogP5.59
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.59
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-hydroxyphenyl)propyl]-2-propylphenol
CID 68583785
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
4-[4-(4-hydroxy-3-propylphenyl)heptan-4-yl]-2-propylphenol
CID 71712434
4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol
CID 134202922
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
4-propan-2-yl-1,2-dipropylbenzene
CID 123478662
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol
CID 118592164
4,6-dipropylbenzene-1,3-diol
CID 70496109
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-hydroxy-3-propylbenzaldehyde
CID 57447725
4-hexan-2-ylbenzene-1,2-diol
CID 14595150

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol (CID 67315319) is 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol is CCCc1cc(C(c2ccc(O)c(O)c2)c2ccc(O)c(CCC)c2)ccc1O.
What is the InChIKey of 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol?
The InChIKey is CYMSRCJYYXBBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-3-5-16-13-18(7-10-21(16)26)25(20-9-12-23(28)24(29)15-20)19-8-11-22(27)17(14-19)6-4-2/h7-15,25-29H,3-6H2,1-2H3.
What are the key properties of 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol?
4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol has a molecular weight of 392.50 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 67315319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).