(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid

C19H15FN2O3 — CID 169081632

IUPAC(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
SMILESCCc1nc2cc(F)c(/C=C/C(=O)O)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H15FN2O3/c1-2-17-21-16-11-15(20)12(8-9-18(23)24)10-14(16)19(25)22(17)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,23,24)/b9-8+
InChIKeySHCVJPJFTYTEFN-CMDGGOBGSA-N
MW338.34 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid

(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid (PubChem CID 169081632) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
PubChem CID169081632
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
SMILESCCc1nc2cc(F)c(/C=C/C(=O)O)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H15FN2O3/c1-2-17-21-16-11-15(20)12(8-9-18(23)24)10-14(16)19(25)22(17)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,23,24)/b9-8+
InChIKeySHCVJPJFTYTEFN-CMDGGOBGSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid (CID 169081632) is (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid is CCc1nc2cc(F)c(/C=C/C(=O)O)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid?
The InChIKey is SHCVJPJFTYTEFN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-2-17-21-16-11-15(20)12(8-9-18(23)24)10-14(16)19(25)22(17)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid?
(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid has a molecular weight of 338.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 169081632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).