methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate

C23H18BrClN2O2 — CID 3117553

IUPACmethyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H18BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22H,14H2,1H3
InChIKeyUHLACNRPUMDUDN-UHFFFAOYSA-N
MW469.77 g/mol
LogP5.76
Rot. Bonds4

About methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate

methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate (PubChem CID 3117553) has the molecular formula C23H18BrClN2O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
PubChem CID3117553
Molecular FormulaC23H18BrClN2O2
Molecular Weight469.77 g/mol
Exact Mass468.02
IUPAC Namemethyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H18BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22H,14H2,1H3
InChIKeyUHLACNRPUMDUDN-UHFFFAOYSA-N
XLogP5.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate (CID 3117553) is methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate is COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The InChIKey is UHLACNRPUMDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22H,14H2,1H3.
What are the key properties of methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate has a molecular weight of 469.77 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 3117553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).