methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate

C18H17NO4 — CID 3628799

IUPACmethyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3
InChIKeyMQNQUGSOOIABBZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate

methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 3628799) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID3628799
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3
InChIKeyMQNQUGSOOIABBZ-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)-3-(4-hydroxyphenyl)propanoic acid
CID 233006
N-Benzoyl-L-tyrosine ethyl ester
CID 77033
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CID 7013169
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
Propionic acid, 2-benzoylamino-3-(4-hydroxyphenyl)-, methyl ester
CID 570999
ethyl (2S)-2-(benzoylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 10257335
2-Benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 333413
4-Hydroxycinnamic acid (l-phenylalanine methyl ester) amide
CID 10019206
N-(4'-hydroxy-(E)-cinnamoyl)-L-tyrosine methyl ester
CID 53343162
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 2902140
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 4-methylbenzenecarboxylate
CID 3346019
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 2-methylbenzenecarboxylate
CID 3406491

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate (CID 3628799) is methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is MQNQUGSOOIABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 3628799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).