5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one

C21H14Cl3FN2O2 — CID 22648152

IUPAC5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
SMILESCOc1cc(-c2cccc(F)c2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H14Cl3FN2O2/c1-29-11-8-13(12-4-2-7-17(25)19(12)24)14-10-26-21(28)27(18(14)9-11)20-15(22)5-3-6-16(20)23/h2-9H,10H2,1H3,(H,26,28)
InChIKeyVRUDJBFYTSLEKW-UHFFFAOYSA-N
MW451.71 g/mol
LogP6.82
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one

5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one (PubChem CID 22648152) has the molecular formula C21H14Cl3FN2O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
PubChem CID22648152
Molecular FormulaC21H14Cl3FN2O2
Molecular Weight451.71 g/mol
Exact Mass450.01
IUPAC Name5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
SMILESCOc1cc(-c2cccc(F)c2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H14Cl3FN2O2/c1-29-11-8-13(12-4-2-7-17(25)19(12)24)14-10-26-21(28)27(18(14)9-11)20-15(22)5-3-6-16(20)23/h2-9H,10H2,1H3,(H,26,28)
InChIKeyVRUDJBFYTSLEKW-UHFFFAOYSA-N
XLogP6.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one (CID 22648152) is 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one is COc1cc(-c2cccc(F)c2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
The InChIKey is VRUDJBFYTSLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3FN2O2/c1-29-11-8-13(12-4-2-7-17(25)19(12)24)14-10-26-21(28)27(18(14)9-11)20-15(22)5-3-6-16(20)23/h2-9H,10H2,1H3,(H,26,28).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one has a molecular weight of 451.71 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22648152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).