3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C27H23N3O6 — CID 4019397

IUPAC3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C27H23N3O6/c1-3-7-19-13-18(15-28-30-25(31)21-10-4-5-11-22(21)29-27(30)34)14-23(35-2)24(19)36-16-17-8-6-9-20(12-17)26(32)33/h3-6,8-15H,1,7,16H2,2H3,(H,29,34)(H,32,33)
InChIKeySIRVNYCUUXFLLI-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.59
Rot. Bonds9

About 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 4019397) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID4019397
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C27H23N3O6/c1-3-7-19-13-18(15-28-30-25(31)21-10-4-5-11-22(21)29-27(30)34)14-23(35-2)24(19)36-16-17-8-6-9-20(12-17)26(32)33/h3-6,8-15H,1,7,16H2,2H3,(H,29,34)(H,32,33)
InChIKeySIRVNYCUUXFLLI-UHFFFAOYSA-N
XLogP3.59
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126366237
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126359804
3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126286160
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126342647
3-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3652585
4-[[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126406790
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 4019397) is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is SIRVNYCUUXFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-3-7-19-13-18(15-28-30-25(31)21-10-4-5-11-22(21)29-27(30)34)14-23(35-2)24(19)36-16-17-8-6-9-20(12-17)26(32)33/h3-6,8-15H,1,7,16H2,2H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 485.50 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 4019397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).