(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid

C16H16Cl2N2O3 — CID 66960177

IUPAC(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid
SMILESCOc1cc(/C=C(\CCCCl)C(=O)O)ccc1-n1ccnc1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-23-14-10-11(9-12(15(21)22)3-2-6-17)4-5-13(14)20-8-7-19-16(20)18/h4-5,7-10H,2-3,6H2,1H3,(H,21,22)/b12-9+
InChIKeyIIQPNAMWMDLQGR-FMIVXFBMSA-N
MW355.22 g/mol
LogP4.02
Rot. Bonds7

About (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid

(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid (PubChem CID 66960177) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid
PubChem CID66960177
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Name(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid
SMILESCOc1cc(/C=C(\CCCCl)C(=O)O)ccc1-n1ccnc1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-23-14-10-11(9-12(15(21)22)3-2-6-17)4-5-13(14)20-8-7-19-16(20)18/h4-5,7-10H,2-3,6H2,1H3,(H,21,22)/b12-9+
InChIKeyIIQPNAMWMDLQGR-FMIVXFBMSA-N
XLogP4.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid?
The IUPAC name of (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid (CID 66960177) is (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid.
What is the SMILES notation for (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid?
The canonical SMILES for (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid is COc1cc(/C=C(\CCCCl)C(=O)O)ccc1-n1ccnc1Cl.
What is the InChIKey of (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid?
The InChIKey is IIQPNAMWMDLQGR-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c1-23-14-10-11(9-12(15(21)22)3-2-6-17)4-5-13(14)20-8-7-19-16(20)18/h4-5,7-10H,2-3,6H2,1H3,(H,21,22)/b12-9+.
What are the key properties of (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid?
(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid has a molecular weight of 355.22 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid is sourced from PubChem (CID 66960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).