2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one

C23H16Cl2N4O5 — CID 135833361

IUPAC2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one
SMILESCOc1cc(O)ccc1/C=C/c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C23H16Cl2N4O5/c1-34-20-11-16(30)6-4-12(20)2-3-13-8-15(29(32)33)10-17-21(13)27-23(28-22(17)31)26-14-5-7-18(24)19(25)9-14/h2-11,30H,1H3,(H2,26,27,28,31)/b3-2+
InChIKeyKNSYVOUVHKBQFB-NSCUHMNNSA-N
MW499.31 g/mol
LogP5.77
Rot. Bonds6

About 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one (PubChem CID 135833361) has the molecular formula C23H16Cl2N4O5 and a molecular weight of 499.31 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one
PubChem CID135833361
Molecular FormulaC23H16Cl2N4O5
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Name2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one
SMILESCOc1cc(O)ccc1/C=C/c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C23H16Cl2N4O5/c1-34-20-11-16(30)6-4-12(20)2-3-13-8-15(29(32)33)10-17-21(13)27-23(28-22(17)31)26-14-5-7-18(24)19(25)9-14/h2-11,30H,1H3,(H2,26,27,28,31)/b3-2+
InChIKeyKNSYVOUVHKBQFB-NSCUHMNNSA-N
XLogP5.77
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one
CID 136508635
2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one
CID 135713751
2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
CID 135833334
2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 136704644
7,8-dichloro-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 162391536
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612058
8-chloro-2-(3,5-dimethoxyanilino)-3H-quinazolin-4-one
CID 162391518
2-N,3-N-bis(3,4-dichlorophenyl)-6-nitroquinoxaline-2,3-diamine;2,3-dichloro-6-nitroquinoxaline
CID 159675732
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one (CID 135833361) is 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one is COc1cc(O)ccc1/C=C/c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12.
What is the InChIKey of 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is KNSYVOUVHKBQFB-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H16Cl2N4O5/c1-34-20-11-16(30)6-4-12(20)2-3-13-8-15(29(32)33)10-17-21(13)27-23(28-22(17)31)26-14-5-7-18(24)19(25)9-14/h2-11,30H,1H3,(H2,26,27,28,31)/b3-2+.
What are the key properties of 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 499.31 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135833361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).