(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide

C18H18FN3O3 — CID 47082004

IUPAC(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide
SMILESC/C(=C/C(=O)NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-13(14-2-4-15(19)5-3-14)12-18(23)21-11-10-20-16-6-8-17(9-7-16)22(24)25/h2-9,12,20H,10-11H2,1H3,(H,21,23)/b13-12-
InChIKeyCJYZPOKOVXNSDT-SEYXRHQNSA-N
MW343.36 g/mol
LogP3.37
Rot. Bonds7

About (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide

(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide (PubChem CID 47082004) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide
PubChem CID47082004
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide
SMILESC/C(=C/C(=O)NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-13(14-2-4-15(19)5-3-14)12-18(23)21-11-10-20-16-6-8-17(9-7-16)22(24)25/h2-9,12,20H,10-11H2,1H3,(H,21,23)/b13-12-
InChIKeyCJYZPOKOVXNSDT-SEYXRHQNSA-N
XLogP3.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.37
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide
CID 144683992
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide?
The IUPAC name of (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide (CID 47082004) is (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide is C/C(=C/C(=O)NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide?
The InChIKey is CJYZPOKOVXNSDT-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-13(14-2-4-15(19)5-3-14)12-18(23)21-11-10-20-16-6-8-17(9-7-16)22(24)25/h2-9,12,20H,10-11H2,1H3,(H,21,23)/b13-12-.
What are the key properties of (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide?
(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide has a molecular weight of 343.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide is sourced from PubChem (CID 47082004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).