4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol

C22H33NO3 — CID 91482553

IUPAC4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol
SMILESCCCCCCCCCCCCc1cc(O)c(-c2ccc(O)c(O)c2)[nH]1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-21(26)22(23-18)17-13-14-19(24)20(25)15-17/h13-16,23-26H,2-12H2,1H3
InChIKeyNZZXGAJPEWGBNI-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.26
Rot. Bonds12

About 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol

4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol (PubChem CID 91482553) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol
PubChem CID91482553
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol
SMILESCCCCCCCCCCCCc1cc(O)c(-c2ccc(O)c(O)c2)[nH]1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-21(26)22(23-18)17-13-14-19(24)20(25)15-17/h13-16,23-26H,2-12H2,1H3
InChIKeyNZZXGAJPEWGBNI-UHFFFAOYSA-N
XLogP6.26
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hexylfuran-2-yl)benzene-1,2-diol
CID 24871715
4,5-didecylbenzene-1,2-diol
CID 15667809
5-hexyl-1H-pyrrol-2-ol;hydrate
CID 141136224
2,5-dioctyl-3-phenyl-1H-pyrrole
CID 174734668
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-octyl-5-phenyl-1H-indole
CID 134909135
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2-tridecylbenzene-1,4-diol
CID 19033717
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2-butyl-5-(4-butyl-3-hydroxyphenyl)phenol
CID 22954449

Frequently Asked Questions

What is the IUPAC name of 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol (CID 91482553) is 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol is CCCCCCCCCCCCc1cc(O)c(-c2ccc(O)c(O)c2)[nH]1.
What is the InChIKey of 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol?
The InChIKey is NZZXGAJPEWGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-21(26)22(23-18)17-13-14-19(24)20(25)15-17/h13-16,23-26H,2-12H2,1H3.
What are the key properties of 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol?
4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol has a molecular weight of 359.51 g/mol, XLogP of 6.26, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 91482553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).