(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid

C25H18FNO4 — CID 162405690

IUPAC(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid
SMILESC=C[C@H](c1ccc(F)cc1)[C@@](C(=O)O)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18FNO4/c1-2-21(16-12-14-18(26)15-13-16)25(24(30)31,17-8-4-3-5-9-17)27-22(28)19-10-6-7-11-20(19)23(27)29/h2-15,21H,1H2,(H,30,31)/t21-,25-/m1/s1
InChIKeyKPDFKJDAMCYEPL-PXDATVDWSA-N
MW415.42 g/mol
LogP4.37
Rot. Bonds6

About (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid

(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid (PubChem CID 162405690) has the molecular formula C25H18FNO4 and a molecular weight of 415.42 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid
PubChem CID162405690
Molecular FormulaC25H18FNO4
Molecular Weight415.42 g/mol
Exact Mass415.12
IUPAC Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid
SMILESC=C[C@H](c1ccc(F)cc1)[C@@](C(=O)O)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18FNO4/c1-2-21(16-12-14-18(26)15-13-16)25(24(30)31,17-8-4-3-5-9-17)27-22(28)19-10-6-7-11-20(19)23(27)29/h2-15,21H,1H2,(H,30,31)/t21-,25-/m1/s1
InChIKeyKPDFKJDAMCYEPL-PXDATVDWSA-N
XLogP4.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
(2R)-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)ethanoic acid
CID 5308032
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2764374
(2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 6934209
1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclopentane-1-carboxylic acid
CID 254480
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-phenylbutanoic acid
CID 240480
2,6-Bis(1,3-dioxoisoindolin-2-yl)hexanoic acid
CID 240010
(S)-2-(1-Oxoisoindolin-2-yl)-2-phenylacetic acid
CID 7023526

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid?
The IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid (CID 162405690) is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid.
What is the SMILES notation for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid?
The canonical SMILES for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid is C=C[C@H](c1ccc(F)cc1)[C@@](C(=O)O)(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid?
The InChIKey is KPDFKJDAMCYEPL-PXDATVDWSA-N. The full InChI is InChI=1S/C25H18FNO4/c1-2-21(16-12-14-18(26)15-13-16)25(24(30)31,17-8-4-3-5-9-17)27-22(28)19-10-6-7-11-20(19)23(27)29/h2-15,21H,1H2,(H,30,31)/t21-,25-/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid?
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid has a molecular weight of 415.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid is sourced from PubChem (CID 162405690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).