3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

C30H26N4O5 — CID 4663497

IUPAC3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESCOc1cc(C=NN2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H26N4O5/c1-30(23-11-8-12-24(18-23)34(36)37)32-26-14-7-6-13-25(26)29(35)33(30)31-19-22-15-16-27(28(17-22)38-2)39-20-21-9-4-3-5-10-21/h3-19,32H,20H2,1-2H3
InChIKeyCKEIYTZSENXNFD-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.96
Rot. Bonds8

About 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (PubChem CID 4663497) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
PubChem CID4663497
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESCOc1cc(C=NN2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H26N4O5/c1-30(23-11-8-12-24(18-23)34(36)37)32-26-14-7-6-13-25(26)29(35)33(30)31-19-22-15-16-27(28(17-22)38-2)39-20-21-9-4-3-5-10-21/h3-19,32H,20H2,1-2H3
InChIKeyCKEIYTZSENXNFD-UHFFFAOYSA-N
XLogP5.96
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
CID 1041880
2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135469377
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1348148
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126138506
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1280891
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078654
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The IUPAC name of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (CID 4663497) is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is COc1cc(C=NN2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The InChIKey is CKEIYTZSENXNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-30(23-11-8-12-24(18-23)34(36)37)32-26-14-7-6-13-25(26)29(35)33(30)31-19-22-15-16-27(28(17-22)38-2)39-20-21-9-4-3-5-10-21/h3-19,32H,20H2,1-2H3.
What are the key properties of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one has a molecular weight of 522.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 4663497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).