[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid

C37H35Cl2N5O5 — CID 54186816

About [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid

[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid (PubChem CID 54186816) has the molecular formula C37H35Cl2N5O5 and a molecular weight of 700.62 g/mol. Its IUPAC name is [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid.

Molecular Properties

• Compound Name: [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
• PubChem CID: 54186816
• Molecular Formula: C37H35Cl2N5O5
• Molecular Weight: 700.62 g/mol
• Exact Mass: 699.20
• IUPAC Name: [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
• SMILES: O=C(O)N(c1ccccc1)c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C37H35Cl2N5O5/c38-27-6-15-34(35(39)22-27)37(25-41-17-16-40-26-41)48-24-33(49-37)23-47-32-13-11-29(12-14-32)43-20-18-42(19-21-43)28-7-9-31(10-8-28)44(36(45)46)30-4-2-1-3-5-30/h1-17,22,26,33H,18-21,23-25H2,(H,45,46)/t33-,37-/m1/s1
• InChIKey: PFQUGBDNSSEWGA-PZSMLTKBSA-N
• XLogP: 7.68
• TPSA: 92.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid?

The IUPAC name of [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid (CID 54186816) is [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid.

What is the SMILES notation for [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid?

The canonical SMILES for [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid is O=C(O)N(c1ccccc1)c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid?

The InChIKey is PFQUGBDNSSEWGA-PZSMLTKBSA-N. The full InChI is InChI=1S/C37H35Cl2N5O5/c38-27-6-15-34(35(39)22-27)37(25-41-17-16-40-26-41)48-24-33(49-37)23-47-32-13-11-29(12-14-32)43-20-18-42(19-21-43)28-7-9-31(10-8-28)44(36(45)46)30-4-2-1-3-5-30/h1-17,22,26,33H,18-21,23-25H2,(H,45,46)/t33-,37-/m1/s1.

What are the key properties of [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid?

[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid has a molecular weight of 700.62 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid is sourced from PubChem (CID 54186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).