N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide

C24H17ClN4O4 — CID 172991828

IUPACN-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide
SMILESO=C(Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN4O4/c25-17-9-11-18(12-10-17)26-23(30)15-28-22(27-21-7-2-1-6-20(21)24(28)31)13-8-16-4-3-5-19(14-16)29(32)33/h1-14H,15H2,(H,26,30)/b13-8+
InChIKeyZALJFEIZPQVYHK-MDWZMJQESA-N
MW460.88 g/mol
LogP4.77
Rot. Bonds6

About N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide

N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 172991828) has the molecular formula C24H17ClN4O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID172991828
Molecular FormulaC24H17ClN4O4
Molecular Weight460.88 g/mol
Exact Mass460.09
IUPAC NameN-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide
SMILESO=C(Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN4O4/c25-17-9-11-18(12-10-17)26-23(30)15-28-22(27-21-7-2-1-6-20(21)24(28)31)13-8-16-4-3-5-19(14-16)29(32)33/h1-14H,15H2,(H,26,30)/b13-8+
InChIKeyZALJFEIZPQVYHK-MDWZMJQESA-N
XLogP4.77
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
CID 172991854
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6878556
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 3140396
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
N-(4-chlorophenyl)-2-[2-oxo-3-[(Z)-2-pyridin-4-ylethenyl]quinoxalin-1-yl]acetamide
CID 127031788
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide (CID 172991828) is N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide is O=C(Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is ZALJFEIZPQVYHK-MDWZMJQESA-N. The full InChI is InChI=1S/C24H17ClN4O4/c25-17-9-11-18(12-10-17)26-23(30)15-28-22(27-21-7-2-1-6-20(21)24(28)31)13-8-16-4-3-5-19(14-16)29(32)33/h1-14H,15H2,(H,26,30)/b13-8+.
What are the key properties of N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide?
N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 460.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 172991828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).