2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one

C19H18F2N2O2 — CID 168551082

IUPAC2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one
SMILESCC(C)CCOc1c(F)cc(F)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18F2N2O2/c1-11(2)7-8-25-17-14(9-12(20)10-15(17)21)18-22-16-6-4-3-5-13(16)19(24)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyKHADCLFECWQVDX-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.29
Rot. Bonds5

About 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one

2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one (PubChem CID 168551082) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one
PubChem CID168551082
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one
SMILESCC(C)CCOc1c(F)cc(F)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18F2N2O2/c1-11(2)7-8-25-17-14(9-12(20)10-15(17)21)18-22-16-6-4-3-5-13(16)19(24)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyKHADCLFECWQVDX-UHFFFAOYSA-N
XLogP4.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2-(3,5-dibromo-2-propoxyphenyl)-3H-quinazolin-4-one
CID 168552568
2-(2-bromo-5-fluorophenyl)-3H-quinazolin-4-one
CID 168550701
2-(4-ethoxy-2,6-difluorophenyl)-3H-quinazolin-4-one
CID 168553260
2-[5-(bromomethyl)-2-fluorophenyl]-3H-quinazolin-4-one
CID 168553251
2-(3-chloro-4-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168552141
2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551308
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(4-fluoro-2-phenoxyphenyl)-3H-quinazolin-4-one
CID 168553410
2-(3-fluoro-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168550809
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one
CID 168551083

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one (CID 168551082) is 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one is CC(C)CCOc1c(F)cc(F)cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one?
The InChIKey is KHADCLFECWQVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-11(2)7-8-25-17-14(9-12(20)10-15(17)21)18-22-16-6-4-3-5-13(16)19(24)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one?
2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one has a molecular weight of 344.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-2-(3-methylbutoxy)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).