2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate

C25H29NO5 — CID 118964931

IUPAC2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate
SMILESCOc1c(C)ccc(-c2ccc3c(c2)CNC3=O)c1OCCOC(=O)C1CCCCC1
InChIInChI=1S/C25H29NO5/c1-16-8-10-20(18-9-11-21-19(14-18)15-26-24(21)27)23(22(16)29-2)30-12-13-31-25(28)17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3,(H,26,27)
InChIKeyYONYYMFCZBAVBX-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate

2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate (PubChem CID 118964931) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate
PubChem CID118964931
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate
SMILESCOc1c(C)ccc(-c2ccc3c(c2)CNC3=O)c1OCCOC(=O)C1CCCCC1
InChIInChI=1S/C25H29NO5/c1-16-8-10-20(18-9-11-21-19(14-18)15-26-24(21)27)23(22(16)29-2)30-12-13-31-25(28)17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3,(H,26,27)
InChIKeyYONYYMFCZBAVBX-UHFFFAOYSA-N
XLogP4.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Vitedoamine B
CID 44478947
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(2-methoxyphenoxy)methyl]phenyl}-propanoic acid
CID 46887090
Vitedoamine A
CID 11348702
Helioxanthin derivative 5-4-2
CID 5273792
7H-1,3-Benzodioxolo[4,5-f]isoindol-7-one, 10-(3,4-dimethoxyphenyl)-8,9-dihydro-
CID 5273796
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
CID 2176129
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-dimethylbenzamide
CID 2738879
2-cyclohexyl-N-homoveratryl-3-keto-isoindoline-4-carboxamide
CID 20855284
[(1S,2R,4R)-7-(benzylcarbamoyl)-5,6-bis(2,2-dimethylpropanoyloxy)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 137660318
[(1S,2R,4R)-5,6-bis(2,2-dimethylpropanoyloxy)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-(2-phenylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 137662161

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate (CID 118964931) is 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate is COc1c(C)ccc(-c2ccc3c(c2)CNC3=O)c1OCCOC(=O)C1CCCCC1.
What is the InChIKey of 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate?
The InChIKey is YONYYMFCZBAVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16-8-10-20(18-9-11-21-19(14-18)15-26-24(21)27)23(22(16)29-2)30-12-13-31-25(28)17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate?
2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 118964931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).