(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

C25H21F2NO3 — CID 91699961

IUPAC(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C25H21F2NO3/c26-21-15-22(27)17-23(16-21)31-25(30)12-11-24(29)28(18-20-9-5-2-6-10-20)14-13-19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b12-11+
InChIKeyXBIHRQSOOJOZQY-VAWYXSNFSA-N
MW421.44 g/mol
LogP4.70
Rot. Bonds8

About (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699961) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699961
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C25H21F2NO3/c26-21-15-22(27)17-23(16-21)31-25(30)12-11-24(29)28(18-20-9-5-2-6-10-20)14-13-19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b12-11+
InChIKeyXBIHRQSOOJOZQY-VAWYXSNFSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2985537
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5-(4-(Benzyloxy)benzylidene)-3-(4-fluorobenzyl)thiazolidine-2,4-dione
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(E)-1-(4-benzylpiperazino)-3-[4-(3-fluoropropoxy)phenyl]-2-propen-1-one
CID 5905781
2-Oxo-2H-chromene-3-carboxylic acid (4-fluoro-benzyl)-(2-methoxy-ethyl)-amide
CID 3221333
N-[(2-fluorophenyl)methyl]-N-methyl-4-phenoxybenzamide
CID 4844974
1-[(4-Phenoxyphenyl)methyl]pyrrole-2,5-dione
CID 69686440
N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 753235
US11440884, Example 48
CID 137520678
N-benzyl-N-methyl-2-oxo-2H-chromene-3-carboxamide
CID 17405531
phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750057
4-[(Dibenzylamino)methyl]chromen-2-one
CID 51359931

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699961) is (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is O=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is XBIHRQSOOJOZQY-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H21F2NO3/c26-21-15-22(27)17-23(16-21)31-25(30)12-11-24(29)28(18-20-9-5-2-6-10-20)14-13-19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b12-11+.
What are the key properties of (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
(3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 421.44 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).