3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one

C25H21ClN2O6 — CID 123458128

About 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one

3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one (PubChem CID 123458128) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one
• PubChem CID: 123458128
• Molecular Formula: C25H21ClN2O6
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.11
• IUPAC Name: 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one
• SMILES: COc1cc(C=CC(=O)c2cccc(-n3cc(-c4ccc(Cl)o4)[nH]c3=O)c2)cc(CO)c1CO
• InChI: InChI=1S/C25H21ClN2O6/c1-33-23-10-15(9-17(13-29)19(23)14-30)5-6-21(31)16-3-2-4-18(11-16)28-12-20(27-25(28)32)22-7-8-24(26)34-22/h2-12,29-30H,13-14H2,1H3,(H,27,32)
• InChIKey: KOEJIAIOPZLIFH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 117.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one?

The IUPAC name of 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one (CID 123458128) is 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one.

What is the SMILES notation for 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one?

The canonical SMILES for 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one is COc1cc(C=CC(=O)c2cccc(-n3cc(-c4ccc(Cl)o4)[nH]c3=O)c2)cc(CO)c1CO.

What is the InChIKey of 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one?

The InChIKey is KOEJIAIOPZLIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-33-23-10-15(9-17(13-29)19(23)14-30)5-6-21(31)16-3-2-4-18(11-16)28-12-20(27-25(28)32)22-7-8-24(26)34-22/h2-12,29-30H,13-14H2,1H3,(H,27,32).

What are the key properties of 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one?

3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one has a molecular weight of 480.90 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one is sourced from PubChem (CID 123458128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).