N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C23H21FN2O4 — CID 100563565

IUPACN-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN2O4/c1-16-4-2-5-17(14-16)22(27)26-21(15-20-6-3-12-29-20)23(28)25-11-13-30-19-9-7-18(24)8-10-19/h2-10,12,14-15H,11,13H2,1H3,(H,25,28)(H,26,27)/b21-15-
InChIKeyBUNCSYROXHGZAY-QNGOZBTKSA-N
MW408.43 g/mol
LogP3.69
Rot. Bonds8

About N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100563565) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID100563565
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC NameN-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN2O4/c1-16-4-2-5-17(14-16)22(27)26-21(15-20-6-3-12-29-20)23(28)25-11-13-30-19-9-7-18(24)8-10-19/h2-10,12,14-15H,11,13H2,1H3,(H,25,28)(H,26,27)/b21-15-
InChIKeyBUNCSYROXHGZAY-QNGOZBTKSA-N
XLogP3.69
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100561837
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100560842
N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100642988
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100557865
N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100545825
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenoxyethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 100543952
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[(Z)-1-(furan-2-yl)-3-[2-(4-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100556040
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-(furan-2-yl)-3-[2-(3-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100555223
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]prop-1-en-2-yl]-2-methylbenzamide
CID 100564781
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 100563565) is N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(F)cc2)c1.
What is the InChIKey of N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is BUNCSYROXHGZAY-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-16-4-2-5-17(14-16)22(27)26-21(15-20-6-3-12-29-20)23(28)25-11-13-30-19-9-7-18(24)8-10-19/h2-10,12,14-15H,11,13H2,1H3,(H,25,28)(H,26,27)/b21-15-.
What are the key properties of N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 408.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100563565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).