3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one

C18H16F2N2O3 — CID 94796342

IUPAC3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1C[C@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N2O3/c1-11-21-15-5-3-2-4-14(15)17(24)22(11)10-16(23)12-6-8-13(9-7-12)25-18(19)20/h2-9,16,18,23H,10H2,1H3/t16-/m0/s1
InChIKeyTVUWUZDOCDUHFO-INIZCTEOSA-N
MW346.33 g/mol
LogP3.04
Rot. Bonds5

About 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one

3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one (PubChem CID 94796342) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one
PubChem CID94796342
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1C[C@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N2O3/c1-11-21-15-5-3-2-4-14(15)17(24)22(11)10-16(23)12-6-8-13(9-7-12)25-18(19)20/h2-9,16,18,23H,10H2,1H3/t16-/m0/s1
InChIKeyTVUWUZDOCDUHFO-INIZCTEOSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one (CID 94796342) is 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1C[C@H](O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one?
The InChIKey is TVUWUZDOCDUHFO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c1-11-21-15-5-3-2-4-14(15)17(24)22(11)10-16(23)12-6-8-13(9-7-12)25-18(19)20/h2-9,16,18,23H,10H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one?
3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one has a molecular weight of 346.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 94796342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).