N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C23H17F2N3O5 — CID 46497215

IUPACN-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H17F2N3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-19-11-8-15(24)13-18(19)25/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-
InChIKeyCFKCRJVEKHMQHT-NDENLUEZSA-N
MW453.40 g/mol
LogP4.29
Rot. Bonds7

About N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497215) has the molecular formula C23H17F2N3O5 and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46497215
Molecular FormulaC23H17F2N3O5
Molecular Weight453.40 g/mol
Exact Mass453.11
IUPAC NameN-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H17F2N3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-19-11-8-15(24)13-18(19)25/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-
InChIKeyCFKCRJVEKHMQHT-NDENLUEZSA-N
XLogP4.29
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.29
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 N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497215) is N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is CFKCRJVEKHMQHT-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17F2N3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-19-11-8-15(24)13-18(19)25/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-.
What are the key properties of N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 453.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2,4-difluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).