6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one

C20H21ClN2O3 — CID 17464258

IUPAC6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3ccc(Cl)cc3c2=O)c1C
InChIInChI=1S/C20H21ClN2O3/c1-12-4-5-13(2)19(14(12)3)26-10-16(24)9-23-11-22-18-7-6-15(21)8-17(18)20(23)25/h4-8,11,16,24H,9-10H2,1-3H3
InChIKeyINWKVRGXXFUORX-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.42
Rot. Bonds5

About 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one

6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one (PubChem CID 17464258) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
PubChem CID17464258
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3ccc(Cl)cc3c2=O)c1C
InChIInChI=1S/C20H21ClN2O3/c1-12-4-5-13(2)19(14(12)3)26-10-16(24)9-23-11-22-18-7-6-15(21)8-17(18)20(23)25/h4-8,11,16,24H,9-10H2,1-3H3
InChIKeyINWKVRGXXFUORX-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one (CID 17464258) is 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one is Cc1ccc(C)c(OCC(O)Cn2cnc3ccc(Cl)cc3c2=O)c1C.
What is the InChIKey of 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The InChIKey is INWKVRGXXFUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-4-5-13(2)19(14(12)3)26-10-16(24)9-23-11-22-18-7-6-15(21)8-17(18)20(23)25/h4-8,11,16,24H,9-10H2,1-3H3.
What are the key properties of 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one has a molecular weight of 372.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 17464258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).