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

C23H17N3O5 — CID 3892535

IUPAC3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2)c1
InChIInChI=1S/C23H17N3O5/c27-21-19-6-1-2-7-20(19)25-23(30)26(21)24-13-15-8-10-18(11-9-15)31-14-16-4-3-5-17(12-16)22(28)29/h1-13H,14H2,(H,25,30)(H,28,29)
InChIKeyVLHAWLTZHSYRTE-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.85
Rot. Bonds6

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

3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 3892535) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID3892535
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2)c1
InChIInChI=1S/C23H17N3O5/c27-21-19-6-1-2-7-20(19)25-23(30)26(21)24-13-15-8-10-18(11-9-15)31-14-16-4-3-5-17(12-16)22(28)29/h1-13H,14H2,(H,25,30)(H,28,29)
InChIKeyVLHAWLTZHSYRTE-UHFFFAOYSA-N
XLogP2.85
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4019397
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126366237
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3883232
3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3417279
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125
3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126304961
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 4036497
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 3892535) is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2)c1.
What is the InChIKey of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is VLHAWLTZHSYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-21-19-6-1-2-7-20(19)25-23(30)26(21)24-13-15-8-10-18(11-9-15)31-14-16-4-3-5-17(12-16)22(28)29/h1-13H,14H2,(H,25,30)(H,28,29).
What are the key properties of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 415.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3892535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).