(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide

C24H20BrClN2O5 — CID 53267132

IUPAC(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H20BrClN2O5/c1-2-32-22-14-16(11-12-23(29)27-20-9-5-6-10-21(20)28(30)31)13-18(25)24(22)33-15-17-7-3-4-8-19(17)26/h3-14H,2,15H2,1H3,(H,27,29)/b12-11+
InChIKeyHILJUTRZFGAPQF-VAWYXSNFSA-N
MW531.79 g/mol
LogP6.64
Rot. Bonds9

About (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 53267132) has the molecular formula C24H20BrClN2O5 and a molecular weight of 531.79 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
PubChem CID53267132
Molecular FormulaC24H20BrClN2O5
Molecular Weight531.79 g/mol
Exact Mass530.02
IUPAC Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H20BrClN2O5/c1-2-32-22-14-16(11-12-23(29)27-20-9-5-6-10-21(20)28(30)31)13-18(25)24(22)33-15-17-7-3-4-8-19(17)26/h3-14H,2,15H2,1H3,(H,27,29)/b12-11+
InChIKeyHILJUTRZFGAPQF-VAWYXSNFSA-N
XLogP6.64
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 53267018
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
CID 53267982
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 53267069
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
CID 53267093
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 53267438
propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 53267023
(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 124523484
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 1252083
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
CID 53267357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide (CID 53267132) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is HILJUTRZFGAPQF-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20BrClN2O5/c1-2-32-22-14-16(11-12-23(29)27-20-9-5-6-10-21(20)28(30)31)13-18(25)24(22)33-15-17-7-3-4-8-19(17)26/h3-14H,2,15H2,1H3,(H,27,29)/b12-11+.
What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 531.79 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 53267132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).