ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

C23H22Br3N3O5 — CID 126290864

IUPACethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C23H22Br3N3O5/c1-5-32-18-9-14(19(25)20(26)21(18)34-12(3)23(31)33-6-2)11-27-29-13(4)28-17-8-7-15(24)10-16(17)22(29)30/h7-12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyULRSMJMEQIAWPD-LBPRGKRZSA-N
MW660.16 g/mol
LogP5.60
Rot. Bonds8

About ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126290864) has the molecular formula C23H22Br3N3O5 and a molecular weight of 660.16 g/mol. Its IUPAC name is ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
PubChem CID126290864
Molecular FormulaC23H22Br3N3O5
Molecular Weight660.16 g/mol
Exact Mass656.91
IUPAC Nameethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C23H22Br3N3O5/c1-5-32-18-9-14(19(25)20(26)21(18)34-12(3)23(31)33-6-2)11-27-29-13(4)28-17-8-7-15(24)10-16(17)22(29)30/h7-12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyULRSMJMEQIAWPD-LBPRGKRZSA-N
XLogP5.60
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.16
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305368
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126313966
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoate
CID 126286229
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126300604
(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126291434
(2R)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126314846
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126290637
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126318542
ethyl (2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126294632
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (CID 126290864) is ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br.
What is the InChIKey of ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The InChIKey is ULRSMJMEQIAWPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Br3N3O5/c1-5-32-18-9-14(19(25)20(26)21(18)34-12(3)23(31)33-6-2)11-27-29-13(4)28-17-8-7-15(24)10-16(17)22(29)30/h7-12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 660.16 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126290864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).