4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide

C23H18FN3O4 — CID 60535638

IUPAC4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18FN3O4/c24-19-9-7-18(8-10-19)23(29)26-20-3-1-2-17(14-20)15-25-22(28)13-6-16-4-11-21(12-5-16)27(30)31/h1-14H,15H2,(H,25,28)(H,26,29)/b13-6+
InChIKeyXVUGWVNUWJZMKR-AWNIVKPZSA-N
MW419.41 g/mol
LogP4.32
Rot. Bonds7

About 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide

4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide (PubChem CID 60535638) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
PubChem CID60535638
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Name4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18FN3O4/c24-19-9-7-18(8-10-19)23(29)26-20-3-1-2-17(14-20)15-25-22(28)13-6-16-4-11-21(12-5-16)27(30)31/h1-14H,15H2,(H,25,28)(H,26,29)/b13-6+
InChIKeyXVUGWVNUWJZMKR-AWNIVKPZSA-N
XLogP4.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44593974
N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55892908

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide (CID 60535638) is 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide?
The InChIKey is XVUGWVNUWJZMKR-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H18FN3O4/c24-19-9-7-18(8-10-19)23(29)26-20-3-1-2-17(14-20)15-25-22(28)13-6-16-4-11-21(12-5-16)27(30)31/h1-14H,15H2,(H,25,28)(H,26,29)/b13-6+.
What are the key properties of 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide has a molecular weight of 419.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 60535638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).