2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one

C23H18N4O4 — CID 6885807

IUPAC2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O4/c1-16-7-2-5-12-21(16)31-15-22-25-20-11-4-3-10-19(20)23(28)26(22)24-14-17-8-6-9-18(13-17)27(29)30/h2-14H,15H2,1H3/b24-14+
InChIKeyBICVTMMKLQUWNP-ZVHZXABRSA-N
MW414.42 g/mol
LogP4.07
Rot. Bonds6

About 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one

2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 6885807) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID6885807
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O4/c1-16-7-2-5-12-21(16)31-15-22-25-20-11-4-3-10-19(20)23(28)26(22)24-14-17-8-6-9-18(13-17)27(29)30/h2-14H,15H2,1H3/b24-14+
InChIKeyBICVTMMKLQUWNP-ZVHZXABRSA-N
XLogP4.07
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one (CID 6885807) is 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one is Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is BICVTMMKLQUWNP-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-16-7-2-5-12-21(16)31-15-22-25-20-11-4-3-10-19(20)23(28)26(22)24-14-17-8-6-9-18(13-17)27(29)30/h2-14H,15H2,1H3/b24-14+.
What are the key properties of 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one?
2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 414.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 6885807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).