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

C20H25Cl2NO2 — CID 145123818

IUPAC1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one
SMILESCc1[nH]c(C(=O)CCc2cc(C(C)C)c(O)c(C(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2NO2/c1-10(2)14-8-13(9-15(11(3)4)20(14)25)6-7-16(24)19-18(22)17(21)12(5)23-19/h8-11,23,25H,6-7H2,1-5H3
InChIKeyUJOGYTSHPJMJDN-UHFFFAOYSA-N
MW382.33 g/mol
LogP6.40
Rot. Bonds6

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

1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one (PubChem CID 145123818) has the molecular formula C20H25Cl2NO2 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one
PubChem CID145123818
Molecular FormulaC20H25Cl2NO2
Molecular Weight382.33 g/mol
Exact Mass381.13
IUPAC Name1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one
SMILESCc1[nH]c(C(=O)CCc2cc(C(C)C)c(O)c(C(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2NO2/c1-10(2)14-8-13(9-15(11(3)4)20(14)25)6-7-16(24)19-18(22)17(21)12(5)23-19/h8-11,23,25H,6-7H2,1-5H3
InChIKeyUJOGYTSHPJMJDN-UHFFFAOYSA-N
XLogP6.40
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one (CID 145123818) is 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one is Cc1[nH]c(C(=O)CCc2cc(C(C)C)c(O)c(C(C)C)c2)c(Cl)c1Cl.
What is the InChIKey of 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one?
The InChIKey is UJOGYTSHPJMJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO2/c1-10(2)14-8-13(9-15(11(3)4)20(14)25)6-7-16(24)19-18(22)17(21)12(5)23-19/h8-11,23,25H,6-7H2,1-5H3.
What are the key properties of 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one?
1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one has a molecular weight of 382.33 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 145123818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).