3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H17FN4O6 — CID 5213660

IUPAC3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1
InChIInChI=1S/C23H17FN4O6/c1-33-20-11-15(12-25-27-22(29)17-4-2-3-5-18(17)26-23(27)30)10-19(28(31)32)21(20)34-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,30)
InChIKeyHOKRVBWWGGFFRM-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.21
Rot. Bonds7

About 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 5213660) has the molecular formula C23H17FN4O6 and a molecular weight of 464.41 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID5213660
Molecular FormulaC23H17FN4O6
Molecular Weight464.41 g/mol
Exact Mass464.11
IUPAC Name3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1
InChIInChI=1S/C23H17FN4O6/c1-33-20-11-15(12-25-27-22(29)17-4-2-3-5-18(17)26-23(27)30)10-19(28(31)32)21(20)34-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,30)
InChIKeyHOKRVBWWGGFFRM-UHFFFAOYSA-N
XLogP3.21
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126366237
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135716703
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4593191
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126305761
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 5213660) is 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1.
What is the InChIKey of 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is HOKRVBWWGGFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O6/c1-33-20-11-15(12-25-27-22(29)17-4-2-3-5-18(17)26-23(27)30)10-19(28(31)32)21(20)34-13-14-6-8-16(24)9-7-14/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 464.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 5213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).