3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C23H14Cl2N4O3 — CID 163301003

IUPAC3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESN#Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)c1
InChIInChI=1S/C23H14Cl2N4O3/c24-16-8-15(9-17(25)21(16)30)22(31)28-19-6-2-5-18-20(19)23(32)29(12-27-18)11-14-4-1-3-13(7-14)10-26/h1-9,12,30H,11H2,(H,28,31)
InChIKeyHLXMECCYXGERTH-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.58
Rot. Bonds4

About 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301003) has the molecular formula C23H14Cl2N4O3 and a molecular weight of 465.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301003
Molecular FormulaC23H14Cl2N4O3
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESN#Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)c1
InChIInChI=1S/C23H14Cl2N4O3/c24-16-8-15(9-17(25)21(16)30)22(31)28-19-6-2-5-18-20(19)23(32)29(12-27-18)11-14-4-1-3-13(7-14)10-26/h1-9,12,30H,11H2,(H,28,31)
InChIKeyHLXMECCYXGERTH-UHFFFAOYSA-N
XLogP4.58
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301003) is 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is N#Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is HLXMECCYXGERTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O3/c24-16-8-15(9-17(25)21(16)30)22(31)28-19-6-2-5-18-20(19)23(32)29(12-27-18)11-14-4-1-3-13(7-14)10-26/h1-9,12,30H,11H2,(H,28,31).
What are the key properties of 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 465.30 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).