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

C31H26N2O5 — CID 89432959

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

3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one (PubChem CID 89432959) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
• PubChem CID: 89432959
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
• SMILES: COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc5ccccc5c4)[nH]c3=O)c2)cc(CO)c1CO
• InChI: InChI=1S/C31H26N2O5/c1-38-30-14-20(13-25(18-34)27(30)19-35)9-12-29(36)24-7-4-8-26(16-24)33-17-28(32-31(33)37)23-11-10-21-5-2-3-6-22(21)15-23/h2-17,34-35H,18-19H2,1H3,(H,32,37)/b12-9+
• InChIKey: NBHMXYBGHPUXRR-FMIVXFBMSA-N
• XLogP: 4.88
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one (CID 89432959) is 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one.

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

The canonical SMILES for 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one is COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc5ccccc5c4)[nH]c3=O)c2)cc(CO)c1CO.

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

The InChIKey is NBHMXYBGHPUXRR-FMIVXFBMSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-38-30-14-20(13-25(18-34)27(30)19-35)9-12-29(36)24-7-4-8-26(16-24)33-17-28(32-31(33)37)23-11-10-21-5-2-3-6-22(21)15-23/h2-17,34-35H,18-19H2,1H3,(H,32,37)/b12-9+.

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

3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one has a molecular weight of 506.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one is sourced from PubChem (CID 89432959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).