(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid

C19H23ClN2O3 — CID 142756510

IUPAC(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
SMILESCCC(CCCl)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C19H23ClN2O3/c1-4-15(7-8-20)16(19(23)24)9-14-5-6-17(18(10-14)25-3)22-11-13(2)21-12-22/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,23,24)/b16-9+
InChIKeyPQSFPVTZPUSOKN-CXUHLZMHSA-N
MW362.86 g/mol
LogP4.31
Rot. Bonds8

About (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid

(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid (PubChem CID 142756510) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
PubChem CID142756510
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
SMILESCCC(CCCl)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C19H23ClN2O3/c1-4-15(7-8-20)16(19(23)24)9-14-5-6-17(18(10-14)25-3)22-11-13(2)21-12-22/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,23,24)/b16-9+
InChIKeyPQSFPVTZPUSOKN-CXUHLZMHSA-N
XLogP4.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
CID 66961681
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
5-chloro-2-(4-chlorophenyl)-N'-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]pentanehydrazide
CID 77220303
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole
CID 89406529
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid?
The IUPAC name of (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid (CID 142756510) is (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid.
What is the SMILES notation for (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid?
The canonical SMILES for (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid is CCC(CCCl)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)O.
What is the InChIKey of (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid?
The InChIKey is PQSFPVTZPUSOKN-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-4-15(7-8-20)16(19(23)24)9-14-5-6-17(18(10-14)25-3)22-11-13(2)21-12-22/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,23,24)/b16-9+.
What are the key properties of (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid?
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid has a molecular weight of 362.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid is sourced from PubChem (CID 142756510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).