7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one

C17H12Cl3N3O5 — CID 25469890

IUPAC7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O5/c18-9-1-2-16(13(20)3-9)28-7-10(24)6-22-8-21-14-5-12(19)15(23(26)27)4-11(14)17(22)25/h1-5,8,10,24H,6-7H2/t10-/m1/s1
InChIKeyDFLAAKLOXMDVQU-SNVBAGLBSA-N
MW444.66 g/mol
LogP3.70
Rot. Bonds6

About 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one

7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one (PubChem CID 25469890) has the molecular formula C17H12Cl3N3O5 and a molecular weight of 444.66 g/mol. Its IUPAC name is 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
PubChem CID25469890
Molecular FormulaC17H12Cl3N3O5
Molecular Weight444.66 g/mol
Exact Mass442.98
IUPAC Name7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O5/c18-9-1-2-16(13(20)3-9)28-7-10(24)6-22-8-21-14-5-12(19)15(23(26)27)4-11(14)17(22)25/h1-5,8,10,24H,6-7H2/t10-/m1/s1
InChIKeyDFLAAKLOXMDVQU-SNVBAGLBSA-N
XLogP3.70
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.70
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-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The IUPAC name of 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one (CID 25469890) is 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The InChIKey is DFLAAKLOXMDVQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12Cl3N3O5/c18-9-1-2-16(13(20)3-9)28-7-10(24)6-22-8-21-14-5-12(19)15(23(26)27)4-11(14)17(22)25/h1-5,8,10,24H,6-7H2/t10-/m1/s1.
What are the key properties of 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one has a molecular weight of 444.66 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 25469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).