methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

C29H25N5O2 — CID 68805740

IUPACmethyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCNc1ccc(-c2[nH]c(-c3ccccc3/C=C/C(=O)OC)nc2-c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C29H25N5O2/c1-30-23-12-7-21(8-13-23)27-28(22-9-14-24(15-10-22)34-18-17-31-19-34)33-29(32-27)25-6-4-3-5-20(25)11-16-26(35)36-2/h3-19,30H,1-2H3,(H,32,33)/b16-11+
InChIKeyWRRDNFNTAFQMFX-LFIBNONCSA-N
MW475.55 g/mol
LogP5.82
Rot. Bonds7

About methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (PubChem CID 68805740) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
PubChem CID68805740
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Namemethyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCNc1ccc(-c2[nH]c(-c3ccccc3/C=C/C(=O)OC)nc2-c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C29H25N5O2/c1-30-23-12-7-21(8-13-23)27-28(22-9-14-24(15-10-22)34-18-17-31-19-34)33-29(32-27)25-6-4-3-5-20(25)11-16-26(35)36-2/h3-19,30H,1-2H3,(H,32,33)/b16-11+
InChIKeyWRRDNFNTAFQMFX-LFIBNONCSA-N
XLogP5.82
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (CID 68805740) is methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is CNc1ccc(-c2[nH]c(-c3ccccc3/C=C/C(=O)OC)nc2-c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is WRRDNFNTAFQMFX-LFIBNONCSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-30-23-12-7-21(8-13-23)27-28(22-9-14-24(15-10-22)34-18-17-31-19-34)33-29(32-27)25-6-4-3-5-20(25)11-16-26(35)36-2/h3-19,30H,1-2H3,(H,32,33)/b16-11+.
What are the key properties of methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 475.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[4-(4-imidazol-1-ylphenyl)-5-[4-(methylamino)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 68805740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).