benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate

C25H21FN2O4 — CID 5341890

IUPACbenzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
SMILESO=C(CNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21FN2O4/c26-21-14-8-7-13-20(21)15-22(28-24(30)19-11-5-2-6-12-19)25(31)27-16-23(29)32-17-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,27,31)(H,28,30)/b22-15+
InChIKeyCKKALLGVONEDHA-PXLXIMEGSA-N
MW432.45 g/mol
LogP3.46
Rot. Bonds8

About benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate (PubChem CID 5341890) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
PubChem CID5341890
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Namebenzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
SMILESO=C(CNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21FN2O4/c26-21-14-8-7-13-20(21)15-22(28-24(30)19-11-5-2-6-12-19)25(31)27-16-23(29)32-17-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,27,31)(H,28,30)/b22-15+
InChIKeyCKKALLGVONEDHA-PXLXIMEGSA-N
XLogP3.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047411
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
benzyl 2-benzamidoacetate;ethane
CID 142836612
(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoate
CID 2063688
ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353398
N-[(Z)-1-(2-fluorophenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6516961

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate (CID 5341890) is benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate is O=C(CNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is CKKALLGVONEDHA-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H21FN2O4/c26-21-14-8-7-13-20(21)15-22(28-24(30)19-11-5-2-6-12-19)25(31)27-16-23(29)32-17-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,27,31)(H,28,30)/b22-15+.
What are the key properties of benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 432.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 5341890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).