2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one

C19H23NO4 — CID 164595814

IUPAC2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)Cc2ccccc2)cc1C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C19H23NO4/c1-19(2,12-21)18(24)17(23)15-10-14(11-20(15)3)16(22)9-13-7-5-4-6-8-13/h4-8,10-11,18,21,24H,9,12H2,1-3H3
InChIKeyTZEUNPDDQVAPAC-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.01
Rot. Bonds7

About 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one

2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one (PubChem CID 164595814) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one
PubChem CID164595814
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)Cc2ccccc2)cc1C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C19H23NO4/c1-19(2,12-21)18(24)17(23)15-10-14(11-20(15)3)16(22)9-13-7-5-4-6-8-13/h4-8,10-11,18,21,24H,9,12H2,1-3H3
InChIKeyTZEUNPDDQVAPAC-UHFFFAOYSA-N
XLogP2.01
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one (CID 164595814) is 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one is Cn1cc(C(=O)Cc2ccccc2)cc1C(=O)C(O)C(C)(C)CO.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one?
The InChIKey is TZEUNPDDQVAPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2,12-21)18(24)17(23)15-10-14(11-20(15)3)16(22)9-13-7-5-4-6-8-13/h4-8,10-11,18,21,24H,9,12H2,1-3H3.
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one?
2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one has a molecular weight of 329.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 164595814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).