5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C23H17ClFN3O5 — CID 98442447

IUPAC5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H17ClFN3O5/c1-33-21-9-8-15(24)12-19(21)22(29)27-20(11-14-4-2-7-18(10-14)28(31)32)23(30)26-17-6-3-5-16(25)13-17/h2-13H,1H3,(H,26,30)(H,27,29)/b20-11+
InChIKeyWQUKCVODWWCXNP-RGVLZGJSSA-N
MW469.86 g/mol
LogP4.81
Rot. Bonds7

About 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 98442447) has the molecular formula C23H17ClFN3O5 and a molecular weight of 469.86 g/mol. Its IUPAC name is 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID98442447
Molecular FormulaC23H17ClFN3O5
Molecular Weight469.86 g/mol
Exact Mass469.08
IUPAC Name5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H17ClFN3O5/c1-33-21-9-8-15(24)12-19(21)22(29)27-20(11-14-4-2-7-18(10-14)28(31)32)23(30)26-17-6-3-5-16(25)13-17/h2-13H,1H3,(H,26,30)(H,27,29)/b20-11+
InChIKeyWQUKCVODWWCXNP-RGVLZGJSSA-N
XLogP4.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 98442447) is 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is WQUKCVODWWCXNP-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H17ClFN3O5/c1-33-21-9-8-15(24)12-19(21)22(29)27-20(11-14-4-2-7-18(10-14)28(31)32)23(30)26-17-6-3-5-16(25)13-17/h2-13H,1H3,(H,26,30)(H,27,29)/b20-11+.
What are the key properties of 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 469.86 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 98442447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).