2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

C16H13ClF2N2O3 — CID 42915021

IUPAC2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)cc(Cl)c1OC(F)F
InChIInChI=1S/C16H13ClF2N2O3/c1-23-12-7-8(6-10(17)13(12)24-16(18)19)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-7,14,16,20H,1H3,(H,21,22)
InChIKeyLEHYIGVIDJDUKR-UHFFFAOYSA-N
MW354.74 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 42915021) has the molecular formula C16H13ClF2N2O3 and a molecular weight of 354.74 g/mol. Its IUPAC name is 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID42915021
Molecular FormulaC16H13ClF2N2O3
Molecular Weight354.74 g/mol
Exact Mass354.06
IUPAC Name2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)cc(Cl)c1OC(F)F
InChIInChI=1S/C16H13ClF2N2O3/c1-23-12-7-8(6-10(17)13(12)24-16(18)19)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-7,14,16,20H,1H3,(H,21,22)
InChIKeyLEHYIGVIDJDUKR-UHFFFAOYSA-N
XLogP3.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 42915021) is 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3ccccc3N2)cc(Cl)c1OC(F)F.
What is the InChIKey of 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is LEHYIGVIDJDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O3/c1-23-12-7-8(6-10(17)13(12)24-16(18)19)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-7,14,16,20H,1H3,(H,21,22).
What are the key properties of 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 354.74 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 42915021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).