2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C18H13BrClN3O5 — CID 5109797

IUPAC2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCC(Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)
InChIKeyAEVBPOJKQLLUMR-UHFFFAOYSA-N
MW466.68 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 5109797) has the molecular formula C18H13BrClN3O5 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID5109797
Molecular FormulaC18H13BrClN3O5
Molecular Weight466.68 g/mol
Exact Mass464.97
IUPAC Name2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCC(Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)
InChIKeyAEVBPOJKQLLUMR-UHFFFAOYSA-N
XLogP2.84
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid 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

(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
CID 3932143
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 5109797) is 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is CC(Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is AEVBPOJKQLLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 466.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 5109797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).