methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate

C21H18Cl2N2O2 — CID 148919324

IUPACmethyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc(C)n1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-14-24-21(23)19(10-11-20(26)27-2)25(14)13-17-9-8-16(12-18(17)22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeySCJYKDPSKUBASI-ZHACJKMWSA-N
MW401.29 g/mol
LogP5.40
Rot. Bonds5

About methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate

methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 148919324) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID148919324
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Namemethyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc(C)n1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-14-24-21(23)19(10-11-20(26)27-2)25(14)13-17-9-8-16(12-18(17)22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeySCJYKDPSKUBASI-ZHACJKMWSA-N
XLogP5.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.40
H-Bond Donors ≤ 50
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 methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate (CID 148919324) is methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1c(Cl)nc(C)n1Cc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is SCJYKDPSKUBASI-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-14-24-21(23)19(10-11-20(26)27-2)25(14)13-17-9-8-16(12-18(17)22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 401.29 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 148919324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).