2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one

C30H20Cl2N6O4 — CID 53388472

IUPAC2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1nc(Nc2cccc([N+](=O)[O-])c2)co1
InChIInChI=1S/C30H20Cl2N6O4/c31-22-11-6-12-23(32)28(22)35-24-13-3-1-7-18(24)15-27-34-25-14-4-2-10-21(25)29(39)37(27)30-36-26(17-42-30)33-19-8-5-9-20(16-19)38(40)41/h1-14,16-17,33,35H,15H2
InChIKeyLZZPPWRUPPTQED-UHFFFAOYSA-N
MW599.43 g/mol
LogP7.67
Rot. Bonds8

About 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one

2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one (PubChem CID 53388472) has the molecular formula C30H20Cl2N6O4 and a molecular weight of 599.43 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one
PubChem CID53388472
Molecular FormulaC30H20Cl2N6O4
Molecular Weight599.43 g/mol
Exact Mass598.09
IUPAC Name2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1nc(Nc2cccc([N+](=O)[O-])c2)co1
InChIInChI=1S/C30H20Cl2N6O4/c31-22-11-6-12-23(32)28(22)35-24-13-3-1-7-18(24)15-27-34-25-14-4-2-10-21(25)29(39)37(27)30-36-26(17-42-30)33-19-8-5-9-20(16-19)38(40)41/h1-14,16-17,33,35H,15H2
InChIKeyLZZPPWRUPPTQED-UHFFFAOYSA-N
XLogP7.67
TPSA128.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.43
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one?
The IUPAC name of 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one (CID 53388472) is 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one?
The canonical SMILES for 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1nc(Nc2cccc([N+](=O)[O-])c2)co1.
What is the InChIKey of 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one?
The InChIKey is LZZPPWRUPPTQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N6O4/c31-22-11-6-12-23(32)28(22)35-24-13-3-1-7-18(24)15-27-34-25-14-4-2-10-21(25)29(39)37(27)30-36-26(17-42-30)33-19-8-5-9-20(16-19)38(40)41/h1-14,16-17,33,35H,15H2.
What are the key properties of 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one?
2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one has a molecular weight of 599.43 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-(3-nitroanilino)-1,3-oxazol-2-yl]quinazolin-4-one is sourced from PubChem (CID 53388472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).