2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide

C17H13Cl2N3O4 — CID 4926207

IUPAC2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c1-10(23)20-16(6-11-3-2-4-15(5-11)22(25)26)17(24)21-14-8-12(18)7-13(19)9-14/h2-9H,1H3,(H,20,23)(H,21,24)
InChIKeyBQGSYYUKETVRJG-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.02
Rot. Bonds5

About 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide

2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4926207) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4926207
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c1-10(23)20-16(6-11-3-2-4-15(5-11)22(25)26)17(24)21-14-8-12(18)7-13(19)9-14/h2-9H,1H3,(H,20,23)(H,21,24)
InChIKeyBQGSYYUKETVRJG-UHFFFAOYSA-N
XLogP4.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(Z)-2-acetamido-N-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285820
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
(Z)-2-acetamido-N-(2,4-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285822
(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 46761048
(Z)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
(E)-2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6235214
2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 4949906
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 4926207) is 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide is CC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BQGSYYUKETVRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c1-10(23)20-16(6-11-3-2-4-15(5-11)22(25)26)17(24)21-14-8-12(18)7-13(19)9-14/h2-9H,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 394.21 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4926207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).