(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide

C17H14BrN3O7 — CID 17358447

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O7/c1-27-15-5-4-11(18)7-10(15)3-6-16(22)19-12-8-13(20(23)24)17(28-2)14(9-12)21(25)26/h3-9H,1-2H3,(H,19,22)/b6-3+
InChIKeyMPEKMOBEKQYQFC-ZZXKWVIFSA-N
MW452.22 g/mol
LogP3.93
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (PubChem CID 17358447) has the molecular formula C17H14BrN3O7 and a molecular weight of 452.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
PubChem CID17358447
Molecular FormulaC17H14BrN3O7
Molecular Weight452.22 g/mol
Exact Mass451.00
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O7/c1-27-15-5-4-11(18)7-10(15)3-6-16(22)19-12-8-13(20(23)24)17(28-2)14(9-12)21(25)26/h3-9H,1-2H3,(H,19,22)/b6-3+
InChIKeyMPEKMOBEKQYQFC-ZZXKWVIFSA-N
XLogP3.93
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 17342602
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19206504
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17050340
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide (CID 17358447) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?
The InChIKey is MPEKMOBEKQYQFC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H14BrN3O7/c1-27-15-5-4-11(18)7-10(15)3-6-16(22)19-12-8-13(20(23)24)17(28-2)14(9-12)21(25)26/h3-9H,1-2H3,(H,19,22)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide has a molecular weight of 452.22 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide is sourced from PubChem (CID 17358447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).