(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

C21H18Cl2N2O3 — CID 22058591

IUPAC(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(Cl)c(/C=C/C(=O)O)n1Cc1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-14-24-21(23)19(9-10-20(26)27)25(14)12-16-7-8-17(11-18(16)22)28-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,26,27)/b10-9+
InChIKeyVKFIWCZSWFBNMY-MDZDMXLPSA-N
MW417.29 g/mol
LogP5.22
Rot. Bonds7

About (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (PubChem CID 22058591) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
PubChem CID22058591
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(Cl)c(/C=C/C(=O)O)n1Cc1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-14-24-21(23)19(9-10-20(26)27)25(14)12-16-7-8-17(11-18(16)22)28-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,26,27)/b10-9+
InChIKeyVKFIWCZSWFBNMY-MDZDMXLPSA-N
XLogP5.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (CID 22058591) is (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is Cc1nc(Cl)c(/C=C/C(=O)O)n1Cc1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is VKFIWCZSWFBNMY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-14-24-21(23)19(9-10-20(26)27)25(14)12-16-7-8-17(11-18(16)22)28-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,26,27)/b10-9+.
What are the key properties of (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
(E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 417.29 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 22058591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).