2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

C23H16N4O3 — CID 4036497

IUPAC2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C23H16N4O3/c24-13-17-7-1-2-8-18(17)15-30-19-9-5-6-16(12-19)14-25-27-22(28)20-10-3-4-11-21(20)26-23(27)29/h1-12,14H,15H2,(H,26,29)
InChIKeyIIVIWUYNKBLWJR-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.02
Rot. Bonds5

About 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 4036497) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID4036497
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C23H16N4O3/c24-13-17-7-1-2-8-18(17)15-30-19-9-5-6-16(12-19)14-25-27-22(28)20-10-3-4-11-21(20)26-23(27)29/h1-12,14H,15H2,(H,26,29)
InChIKeyIIVIWUYNKBLWJR-UHFFFAOYSA-N
XLogP3.02
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126366797
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 4309659
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168590728
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3883232
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126351723
(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 4036497) is 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is IIVIWUYNKBLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c24-13-17-7-1-2-8-18(17)15-30-19-9-5-6-16(12-19)14-25-27-22(28)20-10-3-4-11-21(20)26-23(27)29/h1-12,14H,15H2,(H,26,29).
What are the key properties of 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 396.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 4036497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).