(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H21NO5 — CID 8926973

IUPAC(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCOc1ccc(COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H21NO5/c1-30-19-13-11-18(12-14-19)16-31-25(29)22(15-17-7-3-2-4-8-17)26-23(27)20-9-5-6-10-21(20)24(26)28/h2-14,22H,15-16H2,1H3/t22-/m0/s1
InChIKeyTYLJUZSWIDREPW-QFIPXVFZSA-N
MW415.45 g/mol
LogP3.65
Rot. Bonds7

About (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 8926973) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID8926973
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCOc1ccc(COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H21NO5/c1-30-19-13-11-18(12-14-19)16-31-25(29)22(15-17-7-3-2-4-8-17)26-23(27)20-9-5-6-10-21(20)24(26)28/h2-14,22H,15-16H2,1H3/t22-/m0/s1
InChIKeyTYLJUZSWIDREPW-QFIPXVFZSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 1216664
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 8926973) is (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is COc1ccc(COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is TYLJUZSWIDREPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21NO5/c1-30-19-13-11-18(12-14-19)16-31-25(29)22(15-17-7-3-2-4-8-17)26-23(27)20-9-5-6-10-21(20)24(26)28/h2-14,22H,15-16H2,1H3/t22-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 415.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 8926973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).