ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate

C22H22BrN3O6 — CID 126365963

IUPACethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C22H22BrN3O6/c1-4-30-18-10-14(16(23)11-19(18)32-13(3)21(28)31-5-2)12-24-26-20(27)15-8-6-7-9-17(15)25-22(26)29/h6-13H,4-5H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyPQVOAVLVIDDOMO-ZDUSSCGKSA-N
MW504.34 g/mol
LogP3.06
Rot. Bonds8

About ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate

ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate (PubChem CID 126365963) has the molecular formula C22H22BrN3O6 and a molecular weight of 504.34 g/mol. Its IUPAC name is ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
PubChem CID126365963
Molecular FormulaC22H22BrN3O6
Molecular Weight504.34 g/mol
Exact Mass503.07
IUPAC Nameethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C22H22BrN3O6/c1-4-30-18-10-14(16(23)11-19(18)32-13(3)21(28)31-5-2)12-24-26-20(27)15-8-6-7-9-17(15)25-22(26)29/h6-13H,4-5H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyPQVOAVLVIDDOMO-ZDUSSCGKSA-N
XLogP3.06
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126406758
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126367803
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126363566
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126361531
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate (CID 126365963) is ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC.
What is the InChIKey of ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The InChIKey is PQVOAVLVIDDOMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22BrN3O6/c1-4-30-18-10-14(16(23)11-19(18)32-13(3)21(28)31-5-2)12-24-26-20(27)15-8-6-7-9-17(15)25-22(26)29/h6-13H,4-5H2,1-3H3,(H,25,29)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 504.34 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126365963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).