4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile

C27H21N3O3 — CID 19569679

IUPAC4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C27H21N3O3/c1-32-27-13-5-20(16-23(27)18-33-25-10-2-21(17-28)3-11-25)4-12-26(31)22-6-8-24(9-7-22)30-15-14-29-19-30/h2-16,19H,18H2,1H3/b12-4+
InChIKeyFFKFQQYMLWWCPU-UUILKARUSA-N
MW435.48 g/mol
LogP5.23
Rot. Bonds8

About 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile

4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile (PubChem CID 19569679) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile
PubChem CID19569679
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C27H21N3O3/c1-32-27-13-5-20(16-23(27)18-33-25-10-2-21(17-28)3-11-25)4-12-26(31)22-6-8-24(9-7-22)30-15-14-29-19-30/h2-16,19H,18H2,1H3/b12-4+
InChIKeyFFKFQQYMLWWCPU-UUILKARUSA-N
XLogP5.23
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
CID 19560761
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541221
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569691
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19569735
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile (CID 19569679) is 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile is COc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1COc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile?
The InChIKey is FFKFQQYMLWWCPU-UUILKARUSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-32-27-13-5-20(16-23(27)18-33-25-10-2-21(17-28)3-11-25)4-12-26(31)22-6-8-24(9-7-22)30-15-14-29-19-30/h2-16,19H,18H2,1H3/b12-4+.
What are the key properties of 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile?
4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile has a molecular weight of 435.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile is sourced from PubChem (CID 19569679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).