(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide

C23H18F2N2O3 — CID 149352298

IUPAC(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1ccccc1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18F2N2O3/c24-20-9-6-17(7-10-20)8-13-23(28)26(15-18-4-2-1-3-5-18)16-19-14-21(25)11-12-22(19)27(29)30/h1-14H,15-16H2/b13-8+
InChIKeyYGGOJPHYJJMANQ-MDWZMJQESA-N
MW408.40 g/mol
LogP5.12
Rot. Bonds7

About (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 149352298) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID149352298
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1ccccc1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18F2N2O3/c24-20-9-6-17(7-10-20)8-13-23(28)26(15-18-4-2-1-3-5-18)16-19-14-21(25)11-12-22(19)27(29)30/h1-14H,15-16H2/b13-8+
InChIKeyYGGOJPHYJJMANQ-MDWZMJQESA-N
XLogP5.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Vlx-1570
CID 71523377
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 890601
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
4-[Benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
CID 3399189
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1370973
(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 23634425
(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
CID 23658215
1-[(4-fluorophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 118001626
N-methyl-N-(2-{1-[(2-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553630
4-Hexyl-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 121493778
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 890666

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 149352298) is (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N(Cc1ccccc1)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YGGOJPHYJJMANQ-MDWZMJQESA-N. The full InChI is InChI=1S/C23H18F2N2O3/c24-20-9-6-17(7-10-20)8-13-23(28)26(15-18-4-2-1-3-5-18)16-19-14-21(25)11-12-22(19)27(29)30/h1-14H,15-16H2/b13-8+.
What are the key properties of (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 408.40 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 149352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).