N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide

C17H14ClN3O4 — CID 103598612

IUPACN-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1cc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H14ClN3O4/c1-11(22)19-16-10-13(6-7-15(16)18)20-17(23)8-5-12-3-2-4-14(9-12)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23)
InChIKeyNCCHZRKJHMAQSP-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.86
Rot. Bonds5

About N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide

N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 103598612) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID103598612
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC NameN-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1cc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H14ClN3O4/c1-11(22)19-16-10-13(6-7-15(16)18)20-17(23)8-5-12-3-2-4-14(9-12)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23)
InChIKeyNCCHZRKJHMAQSP-UHFFFAOYSA-N
XLogP3.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.86
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

N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 42993166
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 103598612) is N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide is CC(=O)Nc1cc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NCCHZRKJHMAQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-11(22)19-16-10-13(6-7-15(16)18)20-17(23)8-5-12-3-2-4-14(9-12)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide?
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 359.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103598612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).