ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate

C19H17Br2NO4 — CID 17117496

IUPACethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1
InChIInChI=1S/C19H17Br2NO4/c1-3-26-19(24)12-4-7-15(8-5-12)22-17(23)9-6-13-10-14(20)11-16(21)18(13)25-2/h4-11H,3H2,1-2H3,(H,22,23)/b9-6+
InChIKeyOZUQDIYEEGXRBQ-RMKNXTFCSA-N
MW483.16 g/mol
LogP5.05
Rot. Bonds6

About ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 17117496) has the molecular formula C19H17Br2NO4 and a molecular weight of 483.16 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID17117496
Molecular FormulaC19H17Br2NO4
Molecular Weight483.16 g/mol
Exact Mass480.95
IUPAC Nameethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1
InChIInChI=1S/C19H17Br2NO4/c1-3-26-19(24)12-4-7-15(8-5-12)22-17(23)9-6-13-10-14(20)11-16(21)18(13)25-2/h4-11H,3H2,1-2H3,(H,22,23)/b9-6+
InChIKeyOZUQDIYEEGXRBQ-RMKNXTFCSA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.16
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 21172360
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
CID 40864691
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 17117496) is ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is OZUQDIYEEGXRBQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17Br2NO4/c1-3-26-19(24)12-4-7-15(8-5-12)22-17(23)9-6-13-10-14(20)11-16(21)18(13)25-2/h4-11H,3H2,1-2H3,(H,22,23)/b9-6+.
What are the key properties of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 483.16 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 17117496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).