3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C24H17BrN4O5 — CID 3716961

IUPAC3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17BrN4O5/c25-21-12-16(9-10-22(21)34-15-23(30)27-18-5-2-1-3-6-18)11-17(14-26)24(31)28-19-7-4-8-20(13-19)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31)
InChIKeyHHWWOXYMIKCASA-UHFFFAOYSA-N
MW521.33 g/mol
LogP4.92
Rot. Bonds8

About 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 3716961) has the molecular formula C24H17BrN4O5 and a molecular weight of 521.33 g/mol. Its IUPAC name is 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID3716961
Molecular FormulaC24H17BrN4O5
Molecular Weight521.33 g/mol
Exact Mass520.04
IUPAC Name3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17BrN4O5/c25-21-12-16(9-10-22(21)34-15-23(30)27-18-5-2-1-3-6-18)11-17(14-26)24(31)28-19-7-4-8-20(13-19)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31)
InChIKeyHHWWOXYMIKCASA-UHFFFAOYSA-N
XLogP4.92
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.33
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076395
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274502
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274742
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268974
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 3716961) is 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HHWWOXYMIKCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O5/c25-21-12-16(9-10-22(21)34-15-23(30)27-18-5-2-1-3-6-18)11-17(14-26)24(31)28-19-7-4-8-20(13-19)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31).
What are the key properties of 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 521.33 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3716961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).