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

C38H34Cl2N6O3 — CID 21243173

IUPAC4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline
SMILESClc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(N4CCN(c5nc(-c6ccccc6)nc6ccccc56)CC4)cc3)O2)c(Cl)c1
InChIInChI=1S/C38H34Cl2N6O3/c39-28-10-15-33(34(40)22-28)38(25-44-17-16-41-26-44)48-24-31(49-38)23-47-30-13-11-29(12-14-30)45-18-20-46(21-19-45)37-32-8-4-5-9-35(32)42-36(43-37)27-6-2-1-3-7-27/h1-17,22,26,31H,18-21,23-25H2
InChIKeyUGWPDAZHCCORBY-UHFFFAOYSA-N
MW693.64 g/mol
LogP7.47
Rot. Bonds9

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

4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline (PubChem CID 21243173) has the molecular formula C38H34Cl2N6O3 and a molecular weight of 693.64 g/mol. Its IUPAC name is 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline
PubChem CID21243173
Molecular FormulaC38H34Cl2N6O3
Molecular Weight693.64 g/mol
Exact Mass692.21
IUPAC Name4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline
SMILESClc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(N4CCN(c5nc(-c6ccccc6)nc6ccccc56)CC4)cc3)O2)c(Cl)c1
InChIInChI=1S/C38H34Cl2N6O3/c39-28-10-15-33(34(40)22-28)38(25-44-17-16-41-26-44)48-24-31(49-38)23-47-30-13-11-29(12-14-30)45-18-20-46(21-19-45)37-32-8-4-5-9-35(32)42-36(43-37)27-6-2-1-3-7-27/h1-17,22,26,31H,18-21,23-25H2
InChIKeyUGWPDAZHCCORBY-UHFFFAOYSA-N
XLogP7.47
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline?
The IUPAC name of 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline (CID 21243173) is 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline is Clc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(N4CCN(c5nc(-c6ccccc6)nc6ccccc56)CC4)cc3)O2)c(Cl)c1.
What is the InChIKey of 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline?
The InChIKey is UGWPDAZHCCORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2N6O3/c39-28-10-15-33(34(40)22-28)38(25-44-17-16-41-26-44)48-24-31(49-38)23-47-30-13-11-29(12-14-30)45-18-20-46(21-19-45)37-32-8-4-5-9-35(32)42-36(43-37)27-6-2-1-3-7-27/h1-17,22,26,31H,18-21,23-25H2.
What are the key properties of 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline?
4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline has a molecular weight of 693.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-phenylquinazoline is sourced from PubChem (CID 21243173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).