3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C24H17ClN4O5 — CID 4710762

IUPAC3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H17ClN4O5/c25-20-13-19(29(32)33)10-11-21(20)28-24(31)17(14-26)12-16-6-4-5-9-22(16)34-15-23(30)27-18-7-2-1-3-8-18/h1-13H,15H2,(H,27,30)(H,28,31)
InChIKeyLMMSMGXRQJNORJ-UHFFFAOYSA-N
MW476.88 g/mol
LogP4.81
Rot. Bonds8

About 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 4710762) has the molecular formula C24H17ClN4O5 and a molecular weight of 476.88 g/mol. Its IUPAC name is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID4710762
Molecular FormulaC24H17ClN4O5
Molecular Weight476.88 g/mol
Exact Mass476.09
IUPAC Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H17ClN4O5/c25-20-13-19(29(32)33)10-11-21(20)28-24(31)17(14-26)12-16-6-4-5-9-22(16)34-15-23(30)27-18-7-2-1-3-8-18/h1-13H,15H2,(H,27,30)(H,28,31)
InChIKeyLMMSMGXRQJNORJ-UHFFFAOYSA-N
XLogP4.81
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 54.81
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-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710757
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126382985
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3619415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 4710762) is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is LMMSMGXRQJNORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O5/c25-20-13-19(29(32)33)10-11-21(20)28-24(31)17(14-26)12-16-6-4-5-9-22(16)34-15-23(30)27-18-7-2-1-3-8-18/h1-13H,15H2,(H,27,30)(H,28,31).
What are the key properties of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 476.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4710762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).