3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid

C19H14BrFN2O3 — CID 175393577

IUPAC3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid
SMILESCCc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrFN2O3/c1-2-17-22-16-10-15(21)11(3-8-18(24)25)9-14(16)19(26)23(17)13-6-4-12(20)5-7-13/h3-10H,2H2,1H3,(H,24,25)
InChIKeyUKQCKYSJOOLBEC-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.95
Rot. Bonds4

About 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid

3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid (PubChem CID 175393577) has the molecular formula C19H14BrFN2O3 and a molecular weight of 417.23 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid
PubChem CID175393577
Molecular FormulaC19H14BrFN2O3
Molecular Weight417.23 g/mol
Exact Mass416.02
IUPAC Name3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid
SMILESCCc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrFN2O3/c1-2-17-22-16-10-15(21)11(3-8-18(24)25)9-14(16)19(26)23(17)13-6-4-12(20)5-7-13/h3-10H,2H2,1H3,(H,24,25)
InChIKeyUKQCKYSJOOLBEC-UHFFFAOYSA-N
XLogP3.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid (CID 175393577) is 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid is CCc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The InChIKey is UKQCKYSJOOLBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3/c1-2-17-22-16-10-15(21)11(3-8-18(24)25)9-14(16)19(26)23(17)13-6-4-12(20)5-7-13/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid?
3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid has a molecular weight of 417.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 175393577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).