4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile

C18H14ClN3O3 — CID 17464254

IUPAC4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)Cn2cnc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C18H14ClN3O3/c19-13-3-6-16-17(7-13)21-11-22(18(16)24)9-14(23)10-25-15-4-1-12(8-20)2-5-15/h1-7,11,14,23H,9-10H2
InChIKeyMNYTZLIRZUTQFL-UHFFFAOYSA-N
MW355.78 g/mol
LogP2.36
Rot. Bonds5

About 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 17464254) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID17464254
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)Cn2cnc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C18H14ClN3O3/c19-13-3-6-16-17(7-13)21-11-22(18(16)24)9-14(23)10-25-15-4-1-12(8-20)2-5-15/h1-7,11,14,23H,9-10H2
InChIKeyMNYTZLIRZUTQFL-UHFFFAOYSA-N
XLogP2.36
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile (CID 17464254) is 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)Cn2cnc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is MNYTZLIRZUTQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-13-3-6-16-17(7-13)21-11-22(18(16)24)9-14(23)10-25-15-4-1-12(8-20)2-5-15/h1-7,11,14,23H,9-10H2.
What are the key properties of 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 355.78 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 17464254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).