(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate

C19H21N2O3- — CID 7307672

IUPAC(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
SMILESO=C(C[C@@H](C(=O)[O-])n1ccnc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c22-18(12-17(19(23)24)21-11-10-20-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14,17H,1-5,12H2,(H,23,24)/p-1/t17-/m0/s1
InChIKeyJAEVIBGVMKCWNM-KRWDZBQOSA-M
MW325.39 g/mol
LogP2.49
Rot. Bonds6

About (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate

(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate (PubChem CID 7307672) has the molecular formula C19H21N2O3- and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
PubChem CID7307672
Molecular FormulaC19H21N2O3-
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
SMILESO=C(C[C@@H](C(=O)[O-])n1ccnc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c22-18(12-17(19(23)24)21-11-10-20-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14,17H,1-5,12H2,(H,23,24)/p-1/t17-/m0/s1
InChIKeyJAEVIBGVMKCWNM-KRWDZBQOSA-M
XLogP2.49
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoic acid
CID 683165
1-(4-cycloheptylphenyl)-2-imidazol-1-ylethanone
CID 54279792
1-(4-cyclohexylphenyl)-2-pyridin-4-ylethanone
CID 22282352
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
(4-cyclohexylphenyl)-pyridin-4-ylmethanone
CID 43160506
1-(4-cyclopentyl-2-methylphenyl)-2-imidazol-1-ylethanone
CID 20561718
1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 18336251
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718
(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate
CID 7103981

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate (CID 7307672) is (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate is O=C(C[C@@H](C(=O)[O-])n1ccnc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate?
The InChIKey is JAEVIBGVMKCWNM-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H22N2O3/c22-18(12-17(19(23)24)21-11-10-20-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14,17H,1-5,12H2,(H,23,24)/p-1/t17-/m0/s1.
What are the key properties of (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate?
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate has a molecular weight of 325.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate is sourced from PubChem (CID 7307672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).