ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate

C18H17BrINO3 — CID 90965225

IUPACethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(I)cc1)Cc1ccc(O)cc1Br
InChIInChI=1S/C18H17BrINO3/c1-2-24-18(23)13(9-12-3-8-16(22)10-17(12)19)11-21-15-6-4-14(20)5-7-15/h3-8,10-11,13,22H,2,9H2,1H3/b21-11+
InChIKeyHTTCDEPKLDUUDS-SRZZPIQSSA-N
MW502.15 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate

ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate (PubChem CID 90965225) has the molecular formula C18H17BrINO3 and a molecular weight of 502.15 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate
PubChem CID90965225
Molecular FormulaC18H17BrINO3
Molecular Weight502.15 g/mol
Exact Mass500.94
IUPAC Nameethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(I)cc1)Cc1ccc(O)cc1Br
InChIInChI=1S/C18H17BrINO3/c1-2-24-18(23)13(9-12-3-8-16(22)10-17(12)19)11-21-15-6-4-14(20)5-7-15/h3-8,10-11,13,22H,2,9H2,1H3/b21-11+
InChIKeyHTTCDEPKLDUUDS-SRZZPIQSSA-N
XLogP4.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.15
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate?
The IUPAC name of ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate (CID 90965225) is ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate.
What is the SMILES notation for ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate?
The canonical SMILES for ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate is CCOC(=O)C(/C=N/c1ccc(I)cc1)Cc1ccc(O)cc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate?
The InChIKey is HTTCDEPKLDUUDS-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17BrINO3/c1-2-24-18(23)13(9-12-3-8-16(22)10-17(12)19)11-21-15-6-4-14(20)5-7-15/h3-8,10-11,13,22H,2,9H2,1H3/b21-11+.
What are the key properties of ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate?
ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate has a molecular weight of 502.15 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate is sourced from PubChem (CID 90965225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).