propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate

C24H26BrN3O5 — CID 126304438

IUPACpropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C24H26BrN3O5/c1-14(2)23-27-19-8-7-17(25)11-18(19)24(30)28(23)26-12-16-6-9-20(21(10-16)31-5)32-13-22(29)33-15(3)4/h6-12,14-15H,13H2,1-5H3
InChIKeyYVMSJVYNCPTSAM-UHFFFAOYSA-N
MW516.39 g/mol
LogP4.50
Rot. Bonds8

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

propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate (PubChem CID 126304438) has the molecular formula C24H26BrN3O5 and a molecular weight of 516.39 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
PubChem CID126304438
Molecular FormulaC24H26BrN3O5
Molecular Weight516.39 g/mol
Exact Mass515.11
IUPAC Namepropan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C24H26BrN3O5/c1-14(2)23-27-19-8-7-17(25)11-18(19)24(30)28(23)26-12-16-6-9-20(21(10-16)31-5)32-13-22(29)33-15(3)4/h6-12,14-15H,13H2,1-5H3
InChIKeyYVMSJVYNCPTSAM-UHFFFAOYSA-N
XLogP4.50
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126299786
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628
propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126285697
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126309876
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126327053
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310322
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126324821
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate (CID 126304438) is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The InChIKey is YVMSJVYNCPTSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O5/c1-14(2)23-27-19-8-7-17(25)11-18(19)24(30)28(23)26-12-16-6-9-20(21(10-16)31-5)32-13-22(29)33-15(3)4/h6-12,14-15H,13H2,1-5H3.
What are the key properties of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate has a molecular weight of 516.39 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126304438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).