4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde

C20H16N2O2 — CID 19888753

IUPAC4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)/C=C/c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N2O2/c23-15-17-6-8-18(9-7-17)19(24)10-11-20-21-12-13-22(20)14-16-4-2-1-3-5-16/h1-13,15H,14H2/b11-10+
InChIKeyGRFICJALFZQFSC-ZHACJKMWSA-N
MW316.36 g/mol
LogP3.64
Rot. Bonds6

About 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde

4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde (PubChem CID 19888753) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde
PubChem CID19888753
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)/C=C/c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N2O2/c23-15-17-6-8-18(9-7-17)19(24)10-11-20-21-12-13-22(20)14-16-4-2-1-3-5-16/h1-13,15H,14H2/b11-10+
InChIKeyGRFICJALFZQFSC-ZHACJKMWSA-N
XLogP3.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-benzylimidazol-2-yl)prop-2-enamide
CID 170877235
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
CID 115463139
ethane;4-[(2-methylimidazol-1-yl)methyl]benzaldehyde
CID 155737371
1-benzyl-2-phenylimidazole;formic acid
CID 158419728
(E)-3-(1-benzylbenzimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6229074
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
(E)-N-[(E)-(1-benzylimidazol-2-yl)methylideneamino]-1-(4-chlorophenyl)ethanimine
CID 5392317
3-(1-benzylimidazol-2-yl)propanal
CID 18349572
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
3-benzylbenzimidazole-5-carbaldehyde
CID 143880191
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde?
The IUPAC name of 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde (CID 19888753) is 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde?
The canonical SMILES for 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde is O=Cc1ccc(C(=O)/C=C/c2nccn2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde?
The InChIKey is GRFICJALFZQFSC-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16N2O2/c23-15-17-6-8-18(9-7-17)19(24)10-11-20-21-12-13-22(20)14-16-4-2-1-3-5-16/h1-13,15H,14H2/b11-10+.
What are the key properties of 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde?
4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde has a molecular weight of 316.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde is sourced from PubChem (CID 19888753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).