methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate

C22H20Br2ClN3O4 — CID 126330454

IUPACmethyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-5-19-27-18-7-6-14(23)9-16(18)21(29)28(19)26-11-13-8-15(25)10-17(24)20(13)32-12(2)22(30)31-3/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRXYPSDGPWFTIFN-LBPRGKRZSA-N
MW585.68 g/mol
LogP5.35
Rot. Bonds7

About methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate

methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate (PubChem CID 126330454) has the molecular formula C22H20Br2ClN3O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
PubChem CID126330454
Molecular FormulaC22H20Br2ClN3O4
Molecular Weight585.68 g/mol
Exact Mass582.95
IUPAC Namemethyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-5-19-27-18-7-6-14(23)9-16(18)21(29)28(19)26-11-13-8-15(25)10-17(24)20(13)32-12(2)22(30)31-3/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRXYPSDGPWFTIFN-LBPRGKRZSA-N
XLogP5.35
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126316292
methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
CID 126337307
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126329407
methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126287094
methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126325771
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328086
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287580
methyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287578
methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126317108

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate (CID 126330454) is methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The InChIKey is RXYPSDGPWFTIFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20Br2ClN3O4/c1-4-5-19-27-18-7-6-14(23)9-16(18)21(29)28(19)26-11-13-8-15(25)10-17(24)20(13)32-12(2)22(30)31-3/h6-12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate has a molecular weight of 585.68 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate is sourced from PubChem (CID 126330454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).