[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate

C26H21NO7 — CID 1216664

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21NO7/c1-33-19-12-8-17(9-13-19)23(29)15-34-26(32)22(14-16-6-10-18(28)11-7-16)27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13,22,28H,14-15H2,1H3/t22-/m1/s1
InChIKeyJLYVODPFTMQSHA-JOCHJYFZSA-N
MW459.45 g/mol
LogP3.03
Rot. Bonds8

About [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate (PubChem CID 1216664) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate
PubChem CID1216664
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21NO7/c1-33-19-12-8-17(9-13-19)23(29)15-34-26(32)22(14-16-6-10-18(28)11-7-16)27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13,22,28H,14-15H2,1H3/t22-/m1/s1
InChIKeyJLYVODPFTMQSHA-JOCHJYFZSA-N
XLogP3.03
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 3379838
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
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
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate (CID 1216664) is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate is COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is JLYVODPFTMQSHA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21NO7/c1-33-19-12-8-17(9-13-19)23(29)15-34-26(32)22(14-16-6-10-18(28)11-7-16)27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13,22,28H,14-15H2,1H3/t22-/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 459.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 1216664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).