7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one

C17H14ClN3O5 — CID 17407206

IUPAC7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O5/c18-11-4-5-15-16(6-11)19-10-20(17(15)23)8-13(22)9-26-14-3-1-2-12(7-14)21(24)25/h1-7,10,13,22H,8-9H2
InChIKeyTTYLGKHQNKKEON-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.40
Rot. Bonds6

About 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one

7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one (PubChem CID 17407206) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one
PubChem CID17407206
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Name7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O5/c18-11-4-5-15-16(6-11)19-10-20(17(15)23)8-13(22)9-26-14-3-1-2-12(7-14)21(24)25/h1-7,10,13,22H,8-9H2
InChIKeyTTYLGKHQNKKEON-UHFFFAOYSA-N
XLogP2.40
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.40
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-(3-nitrophenoxy)propyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one (CID 17407206) is 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one?
The InChIKey is TTYLGKHQNKKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c18-11-4-5-15-16(6-11)19-10-20(17(15)23)8-13(22)9-26-14-3-1-2-12(7-14)21(24)25/h1-7,10,13,22H,8-9H2.
What are the key properties of 7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one?
7-chloro-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]quinazolin-4-one has a molecular weight of 375.77 g/mol, XLogP of 2.40, 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-(3-nitrophenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 17407206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).