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

C22H20Br3N3O5 — CID 126282134

IUPAC(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H20Br3N3O5/c1-4-17-27-15-7-6-13(23)9-14(15)21(29)28(17)26-10-12-8-16(32-5-2)20(19(25)18(12)24)33-11(3)22(30)31/h6-11H,4-5H2,1-3H3,(H,30,31)/t11-/m0/s1
InChIKeyNLMRSOOITPEGII-NSHDSACASA-N
MW646.13 g/mol
LogP5.38
Rot. Bonds8

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

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (PubChem CID 126282134) has the molecular formula C22H20Br3N3O5 and a molecular weight of 646.13 g/mol. Its IUPAC name is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
PubChem CID126282134
Molecular FormulaC22H20Br3N3O5
Molecular Weight646.13 g/mol
Exact Mass642.90
IUPAC Name(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H20Br3N3O5/c1-4-17-27-15-7-6-13(23)9-14(15)21(29)28(17)26-10-12-8-16(32-5-2)20(19(25)18(12)24)33-11(3)22(30)31/h6-11H,4-5H2,1-3H3,(H,30,31)/t11-/m0/s1
InChIKeyNLMRSOOITPEGII-NSHDSACASA-N
XLogP5.38
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.13
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126318542
(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126291434
methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
(2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126329759
ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126290864
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313340
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305368
(2R)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126314846
6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284917
(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126306308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (CID 126282134) is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?
The InChIKey is NLMRSOOITPEGII-NSHDSACASA-N. The full InChI is InChI=1S/C22H20Br3N3O5/c1-4-17-27-15-7-6-13(23)9-14(15)21(29)28(17)26-10-12-8-16(32-5-2)20(19(25)18(12)24)33-11(3)22(30)31/h6-11H,4-5H2,1-3H3,(H,30,31)/t11-/m0/s1.
What are the key properties of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid has a molecular weight of 646.13 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126282134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).