1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate

C23H25ClN2O2 — CID 70565850

IUPAC1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate
SMILESO=C(CCC(CCc1ccccc1)CCc1ccc(Cl)cc1)Oc1ncc[nH]1
InChIInChI=1S/C23H25ClN2O2/c24-21-13-10-20(11-14-21)9-8-19(7-6-18-4-2-1-3-5-18)12-15-22(27)28-23-25-16-17-26-23/h1-5,10-11,13-14,16-17,19H,6-9,12,15H2,(H,25,26)
InChIKeyWLHHQWLFCDCTDY-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.63
Rot. Bonds10

About 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate

1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate (PubChem CID 70565850) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate.

Molecular Properties

Compound Name1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate
PubChem CID70565850
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate
SMILESO=C(CCC(CCc1ccccc1)CCc1ccc(Cl)cc1)Oc1ncc[nH]1
InChIInChI=1S/C23H25ClN2O2/c24-21-13-10-20(11-14-21)9-8-19(7-6-18-4-2-1-3-5-18)12-15-22(27)28-23-25-16-17-26-23/h1-5,10-11,13-14,16-17,19H,6-9,12,15H2,(H,25,26)
InChIKeyWLHHQWLFCDCTDY-UHFFFAOYSA-N
XLogP5.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
N-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-2-yl)propanamide
CID 173099501
(2S)-2-amino-N-(1H-imidazol-2-yl)-4-phenylbutanamide
CID 104984386
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215034
(2S)-2-amino-N-(5-chloro-2-pyridinyl)-4-phenylbutanamide
CID 104983845
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
(2-chlorophenyl) 2-(4-chlorophenyl)acetate
CID 3431914
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 67421479
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate?
The IUPAC name of 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate (CID 70565850) is 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate.
What is the SMILES notation for 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate?
The canonical SMILES for 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate is O=C(CCC(CCc1ccccc1)CCc1ccc(Cl)cc1)Oc1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate?
The InChIKey is WLHHQWLFCDCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-21-13-10-20(11-14-21)9-8-19(7-6-18-4-2-1-3-5-18)12-15-22(27)28-23-25-16-17-26-23/h1-5,10-11,13-14,16-17,19H,6-9,12,15H2,(H,25,26).
What are the key properties of 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate?
1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate has a molecular weight of 396.92 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl 4-[2-(4-chlorophenyl)ethyl]-6-phenylhexanoate is sourced from PubChem (CID 70565850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).