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

C26H21NO5 — CID 162405687

IUPAC(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid
SMILESC=C[C@H](c1ccccc1)[C@@](C(=O)O)(c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21NO5/c1-3-22(17-9-5-4-6-10-17)26(25(30)31,18-13-15-19(32-2)16-14-18)27-23(28)20-11-7-8-12-21(20)24(27)29/h3-16,22H,1H2,2H3,(H,30,31)/t22-,26-/m1/s1
InChIKeyGFEOVKZKRXVNOG-ATIYNZHBSA-N
MW427.46 g/mol
LogP4.24
Rot. Bonds7

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

(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid (PubChem CID 162405687) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid
PubChem CID162405687
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid
SMILESC=C[C@H](c1ccccc1)[C@@](C(=O)O)(c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21NO5/c1-3-22(17-9-5-4-6-10-17)26(25(30)31,18-13-15-19(32-2)16-14-18)27-23(28)20-11-7-8-12-21(20)24(27)29/h3-16,22H,1H2,2H3,(H,30,31)/t22-,26-/m1/s1
InChIKeyGFEOVKZKRXVNOG-ATIYNZHBSA-N
XLogP4.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid?
The IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid (CID 162405687) is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid.
What is the SMILES notation for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid?
The canonical SMILES for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid is C=C[C@H](c1ccccc1)[C@@](C(=O)O)(c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid?
The InChIKey is GFEOVKZKRXVNOG-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H21NO5/c1-3-22(17-9-5-4-6-10-17)26(25(30)31,18-13-15-19(32-2)16-14-18)27-23(28)20-11-7-8-12-21(20)24(27)29/h3-16,22H,1H2,2H3,(H,30,31)/t22-,26-/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid?
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid is sourced from PubChem (CID 162405687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).