1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C30H30Cl2N4O4 — CID 4307239

About 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 4307239) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 4307239
• Molecular Formula: C30H30Cl2N4O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(C2OC(Cn3cnc(Cl)c3Cl)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H30Cl2N4O4/c1-2-33-30(38)35-23-10-6-9-22(15-23)29-39-24(16-36-18-34-27(31)28(36)32)25(20-7-4-3-5-8-20)26(40-29)21-13-11-19(17-37)12-14-21/h3-15,18,24-26,29,37H,2,16-17H2,1H3,(H2,33,35,38)
• InChIKey: KBIILVLRGZDLLD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 4307239) is 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C2OC(Cn3cnc(Cl)c3Cl)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The InChIKey is KBIILVLRGZDLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c1-2-33-30(38)35-23-10-6-9-22(15-23)29-39-24(16-36-18-34-27(31)28(36)32)25(20-7-4-3-5-8-20)26(40-29)21-13-11-19(17-37)12-14-21/h3-15,18,24-26,29,37H,2,16-17H2,1H3,(H2,33,35,38).

What are the key properties of 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 581.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 4307239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).