1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea

C33H35Cl3N6O4 — CID 13388786

About 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea

1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (PubChem CID 13388786) has the molecular formula C33H35Cl3N6O4 and a molecular weight of 686.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• PubChem CID: 13388786
• Molecular Formula: C33H35Cl3N6O4
• Molecular Weight: 686.04 g/mol
• Exact Mass: 684.18
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• SMILES: O=C(NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H35Cl3N6O4/c34-24-1-4-26(5-2-24)39-32(43)38-12-14-40-15-17-42(18-16-40)27-6-8-28(9-7-27)44-20-29-21-45-33(46-29,22-41-13-11-37-23-41)30-10-3-25(35)19-31(30)36/h1-11,13,19,23,29H,12,14-18,20-22H2,(H2,38,39,43)
• InChIKey: PJZNVOURQKXSFN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.04
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (CID 13388786) is 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The InChIKey is PJZNVOURQKXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl3N6O4/c34-24-1-4-26(5-2-24)39-32(43)38-12-14-40-15-17-42(18-16-40)27-6-8-28(9-7-27)44-20-29-21-45-33(46-29,22-41-13-11-37-23-41)30-10-3-25(35)19-31(30)36/h1-11,13,19,23,29H,12,14-18,20-22H2,(H2,38,39,43).

What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea has a molecular weight of 686.04 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 13388786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).