(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one

C15H18N2O2 — CID 122382823

IUPAC(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)c2nccn2C)cc1
InChIInChI=1S/C15H18N2O2/c1-11(12-4-6-13(19-3)7-5-12)10-14(18)15-16-8-9-17(15)2/h4-9,11H,10H2,1-3H3/t11-/m0/s1
InChIKeyQCBMFDVCTIEUKF-NSHDSACASA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds5

About (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one

(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 122382823) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
PubChem CID122382823
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)c2nccn2C)cc1
InChIInChI=1S/C15H18N2O2/c1-11(12-4-6-13(19-3)7-5-12)10-14(18)15-16-8-9-17(15)2/h4-9,11H,10H2,1-3H3/t11-/m0/s1
InChIKeyQCBMFDVCTIEUKF-NSHDSACASA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 101457334
1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione
CID 86081819
3-(4-aminophenyl)-1-(1-ethylimidazol-2-yl)butan-1-one
CID 116612792
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 171986145
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
N-[2-(4-methoxyphenyl)propan-2-yl]-1-methylimidazole-2-carboxamide
CID 110467375
(3R)-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 122382821
2-methoxy-1-(1-methylimidazol-2-yl)propan-1-one
CID 79616410
1-[(2R)-2-hydroxypropyl]-3-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 94027654
4-amino-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564384

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one (CID 122382823) is (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one is COc1ccc([C@@H](C)CC(=O)c2nccn2C)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is QCBMFDVCTIEUKF-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(12-4-6-13(19-3)7-5-12)10-14(18)15-16-8-9-17(15)2/h4-9,11H,10H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one?
(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 122382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).