3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one

C34H42N2O4 — CID 145123794

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)C)c1O.Cc1cc(CCC(=O)c2ccc[nH]2)cc(C)c1O
InChIInChI=1S/C19H25NO2.C15H17NO2/c1-12(2)15-10-14(11-16(13(3)4)19(15)22)7-8-18(21)17-6-5-9-20-17;1-10-8-12(9-11(2)15(10)18)5-6-14(17)13-4-3-7-16-13/h5-6,9-13,20,22H,7-8H2,1-4H3;3-4,7-9,16,18H,5-6H2,1-2H3
InChIKeyXTEWHESSEJTSMO-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.94
Rot. Bonds10

About 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one

3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 145123794) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one
PubChem CID145123794
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)C)c1O.Cc1cc(CCC(=O)c2ccc[nH]2)cc(C)c1O
InChIInChI=1S/C19H25NO2.C15H17NO2/c1-12(2)15-10-14(11-16(13(3)4)19(15)22)7-8-18(21)17-6-5-9-20-17;1-10-8-12(9-11(2)15(10)18)5-6-14(17)13-4-3-7-16-13/h5-6,9-13,20,22H,7-8H2,1-4H3;3-4,7-9,16,18H,5-6H2,1-2H3
InChIKeyXTEWHESSEJTSMO-UHFFFAOYSA-N
XLogP7.94
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one (CID 145123794) is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one is CC(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)C)c1O.Cc1cc(CCC(=O)c2ccc[nH]2)cc(C)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is XTEWHESSEJTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C15H17NO2/c1-12(2)15-10-14(11-16(13(3)4)19(15)22)7-8-18(21)17-6-5-9-20-17;1-10-8-12(9-11(2)15(10)18)5-6-14(17)13-4-3-7-16-13/h5-6,9-13,20,22H,7-8H2,1-4H3;3-4,7-9,16,18H,5-6H2,1-2H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 542.72 g/mol, XLogP of 7.94, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one;3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 145123794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).