1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one

C19H25NO3 — CID 157444555

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(-n2c(C)ccc2C)cc(O)c1C(=O)CC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-12-7-8-13(2)20(12)14-9-15(21)18(17(10-14)23-6)16(22)11-19(3,4)5/h7-10,21H,11H2,1-6H3
InChIKeyVUMYLUNFVQKOJT-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.43
Rot. Bonds4

About 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one

1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one (PubChem CID 157444555) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one
PubChem CID157444555
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(-n2c(C)ccc2C)cc(O)c1C(=O)CC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-12-7-8-13(2)20(12)14-9-15(21)18(17(10-14)23-6)16(22)11-19(3,4)5/h7-10,21H,11H2,1-6H3
InChIKeyVUMYLUNFVQKOJT-UHFFFAOYSA-N
XLogP4.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrole
CID 43394694
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
1-[3,5-bis(2,5-dimethylpyrrol-1-yl)phenyl]-2,5-dimethylpyrrole
CID 23399439
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
4-(2,5-dimethylpyrrol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26717528
1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
CID 102444270
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one (CID 157444555) is 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one is COc1cc(-n2c(C)ccc2C)cc(O)c1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one?
The InChIKey is VUMYLUNFVQKOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12-7-8-13(2)20(12)14-9-15(21)18(17(10-14)23-6)16(22)11-19(3,4)5/h7-10,21H,11H2,1-6H3.
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one?
1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 157444555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).