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

C20H20ClN3O5 — CID 42942590

IUPAC7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c1C
InChIInChI=1S/C20H20ClN3O5/c1-11-4-5-12(2)19(13(11)3)29-9-14(25)8-23-10-22-17-7-16(21)18(24(27)28)6-15(17)20(23)26/h4-7,10,14,25H,8-9H2,1-3H3
InChIKeyIGTDGOPOETYFHU-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.32
Rot. Bonds6

About 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one

7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one (PubChem CID 42942590) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one
PubChem CID42942590
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c1C
InChIInChI=1S/C20H20ClN3O5/c1-11-4-5-12(2)19(13(11)3)29-9-14(25)8-23-10-22-17-7-16(21)18(24(27)28)6-15(17)20(23)26/h4-7,10,14,25H,8-9H2,1-3H3
InChIKeyIGTDGOPOETYFHU-UHFFFAOYSA-N
XLogP3.32
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one?
The IUPAC name of 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one (CID 42942590) is 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one is Cc1ccc(C)c(OCC(O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c1C.
What is the InChIKey of 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one?
The InChIKey is IGTDGOPOETYFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-11-4-5-12(2)19(13(11)3)29-9-14(25)8-23-10-22-17-7-16(21)18(24(27)28)6-15(17)20(23)26/h4-7,10,14,25H,8-9H2,1-3H3.
What are the key properties of 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one?
7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one has a molecular weight of 417.85 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 42942590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).