N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide

C28H19Cl2N3O3 — CID 163300989

IUPACN-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(C(c3ccccc3)c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C28H19Cl2N3O3/c29-20-14-19(15-21(30)26(20)34)27(35)32-23-13-7-12-22-24(23)28(36)33(16-31-22)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,25,34H,(H,32,35)
InChIKeyBXYDGYDPIBIQNF-UHFFFAOYSA-N
MW516.38 g/mol
LogP6.30
Rot. Bonds5

About N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide

N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide (PubChem CID 163300989) has the molecular formula C28H19Cl2N3O3 and a molecular weight of 516.38 g/mol. Its IUPAC name is N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide
PubChem CID163300989
Molecular FormulaC28H19Cl2N3O3
Molecular Weight516.38 g/mol
Exact Mass515.08
IUPAC NameN-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(C(c3ccccc3)c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C28H19Cl2N3O3/c29-20-14-19(15-21(30)26(20)34)27(35)32-23-13-7-12-22-24(23)28(36)33(16-31-22)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,25,34H,(H,32,35)
InChIKeyBXYDGYDPIBIQNF-UHFFFAOYSA-N
XLogP6.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide?
The IUPAC name of N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide (CID 163300989) is N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide.
What is the SMILES notation for N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide?
The canonical SMILES for N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide is O=C(Nc1cccc2ncn(C(c3ccccc3)c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide?
The InChIKey is BXYDGYDPIBIQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3/c29-20-14-19(15-21(30)26(20)34)27(35)32-23-13-7-12-22-24(23)28(36)33(16-31-22)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,25,34H,(H,32,35).
What are the key properties of N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide?
N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide has a molecular weight of 516.38 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide is sourced from PubChem (CID 163300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).