(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid

C23H23N3O6 — CID 126346962

IUPAC(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C23H23N3O6/c1-4-8-16-11-15(12-19(31-5-2)20(16)32-14(3)22(28)29)13-24-26-21(27)17-9-6-7-10-18(17)25-23(26)30/h4,6-7,9-14H,1,5,8H2,2-3H3,(H,25,30)(H,28,29)/t14-/m1/s1
InChIKeyBHXSMDBWGVNKLX-CQSZACIVSA-N
MW437.45 g/mol
LogP2.55
Rot. Bonds9

About (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid

(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126346962) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
PubChem CID126346962
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C23H23N3O6/c1-4-8-16-11-15(12-19(31-5-2)20(16)32-14(3)22(28)29)13-24-26-21(27)17-9-6-7-10-18(17)25-23(26)30/h4,6-7,9-14H,1,5,8H2,2-3H3,(H,25,30)(H,28,29)/t14-/m1/s1
InChIKeyBHXSMDBWGVNKLX-CQSZACIVSA-N
XLogP2.55
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.55
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

ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126363566
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126355770
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
3-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3652585
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
CID 126294176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid (CID 126346962) is (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?
The InChIKey is BHXSMDBWGVNKLX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-4-8-16-11-15(12-19(31-5-2)20(16)32-14(3)22(28)29)13-24-26-21(27)17-9-6-7-10-18(17)25-23(26)30/h4,6-7,9-14H,1,5,8H2,2-3H3,(H,25,30)(H,28,29)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 437.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126346962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).