3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C19H17N3O4 — CID 135607179

IUPAC3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESC=CCc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O
InChIInChI=1S/C19H17N3O4/c1-3-6-13-9-12(10-16(26-2)17(13)23)11-20-22-18(24)14-7-4-5-8-15(14)21-19(22)25/h3-5,7-11,23H,1,6H2,2H3,(H,21,25)/b20-11+
InChIKeyBGYCDXQXDPFNNJ-RGVLZGJSSA-N
MW351.36 g/mol
LogP2.01
Rot. Bonds5

About 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 135607179) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID135607179
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESC=CCc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O
InChIInChI=1S/C19H17N3O4/c1-3-6-13-9-12(10-16(26-2)17(13)23)11-20-22-18(24)14-7-4-5-8-15(14)21-19(22)25/h3-5,7-11,23H,1,6H2,2H3,(H,21,25)/b20-11+
InChIKeyBGYCDXQXDPFNNJ-RGVLZGJSSA-N
XLogP2.01
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3652585
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4019397
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126355770
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126359804
3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4285543
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126363566
3-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4545995
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 135607179) is 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione is C=CCc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O.
What is the InChIKey of 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is BGYCDXQXDPFNNJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-6-13-9-12(10-16(26-2)17(13)23)11-20-22-18(24)14-7-4-5-8-15(14)21-19(22)25/h3-5,7-11,23H,1,6H2,2H3,(H,21,25)/b20-11+.
What are the key properties of 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 351.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 135607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).