(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide

C27H25N3O2 — CID 11718775

IUPAC(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25N3O2/c1-20-18-30(19-29-20)25-13-11-21(16-26(25)32-2)12-14-27(31)28-17-22-7-6-10-24(15-22)23-8-4-3-5-9-23/h3-16,18-19H,17H2,1-2H3,(H,28,31)/b14-12+
InChIKeyWYNFTTCEVWPHGN-WYMLVPIESA-N
MW423.52 g/mol
LogP5.19
Rot. Bonds7

About (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide (PubChem CID 11718775) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide
PubChem CID11718775
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25N3O2/c1-20-18-30(19-29-20)25-13-11-21(16-26(25)32-2)12-14-27(31)28-17-22-7-6-10-24(15-22)23-8-4-3-5-9-23/h3-16,18-19H,17H2,1-2H3,(H,28,31)/b14-12+
InChIKeyWYNFTTCEVWPHGN-WYMLVPIESA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.19
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-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide (CID 11718775) is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide?
The InChIKey is WYNFTTCEVWPHGN-WYMLVPIESA-N. The full InChI is InChI=1S/C27H25N3O2/c1-20-18-30(19-29-20)25-13-11-21(16-26(25)32-2)12-14-27(31)28-17-22-7-6-10-24(15-22)23-8-4-3-5-9-23/h3-16,18-19H,17H2,1-2H3,(H,28,31)/b14-12+.
What are the key properties of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide?
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide has a molecular weight of 423.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(3-phenylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 11718775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).