propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate

C24H25BrIN3O4 — CID 126325308

IUPACpropan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1
InChIInChI=1S/C24H25BrIN3O4/c1-4-5-6-22-28-20-9-8-17(25)12-18(20)24(31)29(22)27-13-16-7-10-21(19(26)11-16)32-14-23(30)33-15(2)3/h7-13,15H,4-6,14H2,1-3H3
InChIKeyBHIWHYZOLNHDRL-UHFFFAOYSA-N
MW626.29 g/mol
LogP5.32
Rot. Bonds9

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

propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (PubChem CID 126325308) has the molecular formula C24H25BrIN3O4 and a molecular weight of 626.29 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
PubChem CID126325308
Molecular FormulaC24H25BrIN3O4
Molecular Weight626.29 g/mol
Exact Mass625.01
IUPAC Namepropan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1
InChIInChI=1S/C24H25BrIN3O4/c1-4-5-6-22-28-20-9-8-17(25)12-18(20)24(31)29(22)27-13-16-7-10-21(19(26)11-16)32-14-23(30)33-15(2)3/h7-13,15H,4-6,14H2,1-3H3
InChIKeyBHIWHYZOLNHDRL-UHFFFAOYSA-N
XLogP5.32
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.29
LogP ≤ 55.32
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-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126324821
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126325640
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126327556
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
CID 126336546
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126292969
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
6-bromo-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (CID 126325308) is propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is CCCCc1nc2ccc(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-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
The InChIKey is BHIWHYZOLNHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrIN3O4/c1-4-5-6-22-28-20-9-8-17(25)12-18(20)24(31)29(22)27-13-16-7-10-21(19(26)11-16)32-14-23(30)33-15(2)3/h7-13,15H,4-6,14H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate has a molecular weight of 626.29 g/mol, XLogP of 5.32, 9 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-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126325308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).