3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one

C25H20N2O4 — CID 123163951

IUPAC3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one
SMILESCOc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3cccc(O)c3)c2)cc1
InChIInChI=1S/C25H20N2O4/c1-31-22-11-9-18(10-12-22)23-16-26-25(30)27(23)20-6-3-5-19(15-20)24(29)13-8-17-4-2-7-21(28)14-17/h2-16,28H,1H3,(H,26,30)
InChIKeyKJTUWXGZPSKGIM-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.44
Rot. Bonds6

About 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one

3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one (PubChem CID 123163951) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one
PubChem CID123163951
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one
SMILESCOc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3cccc(O)c3)c2)cc1
InChIInChI=1S/C25H20N2O4/c1-31-22-11-9-18(10-12-22)23-16-26-25(30)27(23)20-6-3-5-19(15-20)24(29)13-8-17-4-2-7-21(28)14-17/h2-16,28H,1H3,(H,26,30)
InChIKeyKJTUWXGZPSKGIM-UHFFFAOYSA-N
XLogP4.44
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-4-(4-methoxyphenyl)-1H-imidazol-2-one
CID 123175085
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one
CID 123896261
3-[3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 67344082
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]-4-(5-methylfuran-2-yl)-1H-imidazol-2-one
CID 123367545
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
CID 67340867
[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
CID 134150003
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one?
The IUPAC name of 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one (CID 123163951) is 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one is COc1ccc(-c2c[nH]c(=O)n2-c2cccc(C(=O)C=Cc3cccc(O)c3)c2)cc1.
What is the InChIKey of 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one?
The InChIKey is KJTUWXGZPSKGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-22-11-9-18(10-12-22)23-16-26-25(30)27(23)20-6-3-5-19(15-20)24(29)13-8-17-4-2-7-21(28)14-17/h2-16,28H,1H3,(H,26,30).
What are the key properties of 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one?
3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one has a molecular weight of 412.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenyl]-4-(4-methoxyphenyl)-1H-imidazol-2-one is sourced from PubChem (CID 123163951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).