4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol

C18H18N2O4 — CID 177406734

IUPAC4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol
SMILESOc1ccc(CCCn2cnc(-c3ccc(O)c(O)c3)c2)cc1O
InChIInChI=1S/C18H18N2O4/c21-15-5-3-12(8-17(15)23)2-1-7-20-10-14(19-11-20)13-4-6-16(22)18(24)9-13/h3-6,8-11,21-24H,1-2,7H2
InChIKeyUPYIYMPDWJORMU-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.01
Rot. Bonds5

About 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol

4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol (PubChem CID 177406734) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol
PubChem CID177406734
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol
SMILESOc1ccc(CCCn2cnc(-c3ccc(O)c(O)c3)c2)cc1O
InChIInChI=1S/C18H18N2O4/c21-15-5-3-12(8-17(15)23)2-1-7-20-10-14(19-11-20)13-4-6-16(22)18(24)9-13/h3-6,8-11,21-24H,1-2,7H2
InChIKeyUPYIYMPDWJORMU-UHFFFAOYSA-N
XLogP3.01
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenyl)-1-(3-chloropropyl)imidazole
CID 10265489
4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888881
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
CID 57253263
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-(4-butylphenyl)-1-methylimidazole
CID 82078465
4-(1,3-oxazol-4-yl)benzene-1,2-diol
CID 115014795
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-[4-(4-methoxyphenyl)imidazol-1-yl]butan-1-amine
CID 18694797
CID 174070763
CID 174070763
4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol
CID 132555239
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
CID 163273899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol?
The IUPAC name of 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol (CID 177406734) is 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol is Oc1ccc(CCCn2cnc(-c3ccc(O)c(O)c3)c2)cc1O.
What is the InChIKey of 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol?
The InChIKey is UPYIYMPDWJORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-15-5-3-12(8-17(15)23)2-1-7-20-10-14(19-11-20)13-4-6-16(22)18(24)9-13/h3-6,8-11,21-24H,1-2,7H2.
What are the key properties of 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol?
4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol has a molecular weight of 326.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol is sourced from PubChem (CID 177406734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).