(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid

C14H14ClN3O3 — CID 137315757

IUPAC(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N\O)c1nccn1CCCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-3-10(4-6-11)2-1-8-18-9-7-16-13(18)12(17-21)14(19)20/h3-7,9,21H,1-2,8H2,(H,19,20)/b17-12-
InChIKeyKTTRHEDWVLKEKS-ATVHPVEESA-N
MW307.74 g/mol
LogP2.43
Rot. Bonds6

About (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid

(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid (PubChem CID 137315757) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid
PubChem CID137315757
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N\O)c1nccn1CCCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-3-10(4-6-11)2-1-8-18-9-7-16-13(18)12(17-21)14(19)20/h3-7,9,21H,1-2,8H2,(H,19,20)/b17-12-
InChIKeyKTTRHEDWVLKEKS-ATVHPVEESA-N
XLogP2.43
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]imidazole-2-carboxylic acid
CID 69295233
1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate
CID 13478007
(1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
CID 155289364
3-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-3-hydroxyoxiran-2-one
CID 142479484
1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2,2-difluoroethanol
CID 142479711
1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2,2,2-trifluoroethanol
CID 135388186
1-[1-[3-(4-chlorophenyl)propyl]-5-methylimidazol-2-yl]ethanone
CID 135387786
2-[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]-N-methylacetamide
CID 82558055
[4-(2-aminoethyl)phenyl]-(1-propylimidazol-2-yl)methanone
CID 116577736
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
2-(chloromethyl)-1-(4-phenylbutyl)imidazole
CID 114334337
(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120861

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid?
The IUPAC name of (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid (CID 137315757) is (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid?
The canonical SMILES for (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid is O=C(O)/C(=N\O)c1nccn1CCCc1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid?
The InChIKey is KTTRHEDWVLKEKS-ATVHPVEESA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-5-3-10(4-6-11)2-1-8-18-9-7-16-13(18)12(17-21)14(19)20/h3-7,9,21H,1-2,8H2,(H,19,20)/b17-12-.
What are the key properties of (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid?
(2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid has a molecular weight of 307.74 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]-2-hydroxyiminoacetic acid is sourced from PubChem (CID 137315757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).