propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate

C23H23BrIN3O4 — CID 126324821

IUPACpropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1
InChIInChI=1S/C23H23BrIN3O4/c1-4-5-21-27-19-8-7-16(24)11-17(19)23(30)28(21)26-12-15-6-9-20(18(25)10-15)31-13-22(29)32-14(2)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyWYNFTEDPXUVSFJ-UHFFFAOYSA-N
MW612.26 g/mol
LogP4.93
Rot. Bonds8

About propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate

propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (PubChem CID 126324821) has the molecular formula C23H23BrIN3O4 and a molecular weight of 612.26 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
PubChem CID126324821
Molecular FormulaC23H23BrIN3O4
Molecular Weight612.26 g/mol
Exact Mass610.99
IUPAC Namepropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1
InChIInChI=1S/C23H23BrIN3O4/c1-4-5-21-27-19-8-7-16(24)11-17(19)23(30)28(21)26-12-15-6-9-20(18(25)10-15)31-13-22(29)32-14(2)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyWYNFTEDPXUVSFJ-UHFFFAOYSA-N
XLogP4.93
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126325308
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126292969
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
CID 126333143
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126299786
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 126285423
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126330198

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (CID 126324821) is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1.
What is the InChIKey of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The InChIKey is WYNFTEDPXUVSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrIN3O4/c1-4-5-21-27-19-8-7-16(24)11-17(19)23(30)28(21)26-12-15-6-9-20(18(25)10-15)31-13-22(29)32-14(2)3/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate has a molecular weight of 612.26 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126324821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).