ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

C26H22BrCl2NO4 — CID 21170282

IUPACethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C26H22BrCl2NO4/c1-3-34-26(32)17-7-11-20(12-8-17)30(16-21-22(28)5-4-6-23(21)29)25(31)14-9-18-15-19(27)10-13-24(18)33-2/h4-15H,3,16H2,1-2H3/b14-9+
InChIKeyDWOBLHYYOUZSMB-NTEUORMPSA-N
MW563.28 g/mol
LogP7.19
Rot. Bonds8

About ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21170282) has the molecular formula C26H22BrCl2NO4 and a molecular weight of 563.28 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
PubChem CID21170282
Molecular FormulaC26H22BrCl2NO4
Molecular Weight563.28 g/mol
Exact Mass561.01
IUPAC Nameethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C26H22BrCl2NO4/c1-3-34-26(32)17-7-11-20(12-8-17)30(16-21-22(28)5-4-6-23(21)29)25(31)14-9-18-15-19(27)10-13-24(18)33-2/h4-15H,3,16H2,1-2H3/b14-9+
InChIKeyDWOBLHYYOUZSMB-NTEUORMPSA-N
XLogP7.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.28
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (CID 21170282) is ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is DWOBLHYYOUZSMB-NTEUORMPSA-N. The full InChI is InChI=1S/C26H22BrCl2NO4/c1-3-34-26(32)17-7-11-20(12-8-17)30(16-21-22(28)5-4-6-23(21)29)25(31)14-9-18-15-19(27)10-13-24(18)33-2/h4-15H,3,16H2,1-2H3/b14-9+.
What are the key properties of ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 563.28 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21170282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).