ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

C24H22BrFN2O2 — CID 3840634

IUPACethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(F)cc2)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-6-4-3-5-7-16)20-14-18(25)10-13-21(20)27-24(28)17-8-11-19(26)12-9-17/h3-14,23-24,27H,2,15H2,1H3
InChIKeyFPQZZXHRAVDBNB-UHFFFAOYSA-N
MW469.35 g/mol
LogP5.67
Rot. Bonds5

About ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 3840634) has the molecular formula C24H22BrFN2O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
PubChem CID3840634
Molecular FormulaC24H22BrFN2O2
Molecular Weight469.35 g/mol
Exact Mass468.08
IUPAC Nameethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1C(c2ccc(F)cc2)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-6-4-3-5-7-16)20-14-18(25)10-13-21(20)27-24(28)17-8-11-19(26)12-9-17/h3-14,23-24,27H,2,15H2,1H3
InChIKeyFPQZZXHRAVDBNB-UHFFFAOYSA-N
XLogP5.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 3840634) is ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is CCOC(=O)CN1C(c2ccc(F)cc2)Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The InChIKey is FPQZZXHRAVDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-6-4-3-5-7-16)20-14-18(25)10-13-21(20)27-24(28)17-8-11-19(26)12-9-17/h3-14,23-24,27H,2,15H2,1H3.
What are the key properties of ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 469.35 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 3840634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).