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

C24H20FN3O5 — CID 46497190

IUPACN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C24H20FN3O5/c1-15-7-10-17(14-20(15)25)26-24(30)21(13-16-8-11-18(12-9-16)28(31)32)27-23(29)19-5-3-4-6-22(19)33-2/h3-14H,1-2H3,(H,26,30)(H,27,29)/b21-13-
InChIKeyKPKSKAFCUANKNO-BKUYFWCQSA-N
MW449.44 g/mol
LogP4.46
Rot. Bonds7

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

N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497190) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46497190
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC NameN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C24H20FN3O5/c1-15-7-10-17(14-20(15)25)26-24(30)21(13-16-8-11-18(12-9-16)28(31)32)27-23(29)19-5-3-4-6-22(19)33-2/h3-14H,1-2H3,(H,26,30)(H,27,29)/b21-13-
InChIKeyKPKSKAFCUANKNO-BKUYFWCQSA-N
XLogP4.46
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.46
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-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497190) is N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(3-fluoro-4-methylanilino)-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(C)c(F)c1.
What is the InChIKey of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is KPKSKAFCUANKNO-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-15-7-10-17(14-20(15)25)26-24(30)21(13-16-8-11-18(12-9-16)28(31)32)27-23(29)19-5-3-4-6-22(19)33-2/h3-14H,1-2H3,(H,26,30)(H,27,29)/b21-13-.
What are the key properties of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 449.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).