3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one

C23H17ClN2O3 — CID 123367545

IUPAC3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one
SMILESCc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C23H17ClN2O3/c1-15-5-12-22(29-15)20-14-25-23(28)26(20)19-4-2-3-17(13-19)21(27)11-8-16-6-9-18(24)10-7-16/h2-14H,1H3,(H,25,28)
InChIKeyJKKOUABBHKVOBJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.28
Rot. Bonds5

About 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one

3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one (PubChem CID 123367545) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one
PubChem CID123367545
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one
SMILESCc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C23H17ClN2O3/c1-15-5-12-22(29-15)20-14-25-23(28)26(20)19-4-2-3-17(13-19)21(27)11-8-16-6-9-18(24)10-7-16/h2-14H,1H3,(H,25,28)
InChIKeyJKKOUABBHKVOBJ-UHFFFAOYSA-N
XLogP5.28
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.28
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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Related Compounds

3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one
CID 123163951
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one
CID 123896261
5-(5-chlorofuran-2-yl)-3-[3-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 77275878
4-[3-(4-chlorophenyl)prop-2-enoyl]-1H-pyridin-2-one
CID 154775843
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-1H-pyridin-2-one
CID 138043661
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 89432971
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one
CID 77473324

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one?
The IUPAC name of 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one (CID 123367545) is 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one is Cc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3ccc(Cl)cc3)c2)o1.
What is the InChIKey of 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one?
The InChIKey is JKKOUABBHKVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-15-5-12-22(29-15)20-14-25-23(28)26(20)19-4-2-3-17(13-19)21(27)11-8-16-6-9-18(24)10-7-16/h2-14H,1H3,(H,25,28).
What are the key properties of 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one?
3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one has a molecular weight of 404.85 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one is sourced from PubChem (CID 123367545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).