methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate

C18H19NO2 — CID 115462844

IUPACmethyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1Cc2ccccc2C1
InChIInChI=1S/C18H19NO2/c1-21-18(20)10-14-6-2-3-7-15(14)11-19-12-16-8-4-5-9-17(16)13-19/h2-9H,10-13H2,1H3
InChIKeyKDLYTLXJGKTUOD-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate

methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate (PubChem CID 115462844) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
PubChem CID115462844
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1Cc2ccccc2C1
InChIInChI=1S/C18H19NO2/c1-21-18(20)10-14-6-2-3-7-15(14)11-19-12-16-8-4-5-9-17(16)13-19/h2-9H,10-13H2,1H3
InChIKeyKDLYTLXJGKTUOD-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
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methyl 2-[2-(2-oxopropyl)phenyl]acetate
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methyl 2-[2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]acetate
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methyl 2-[2-[(3-ethyl-4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 114511061
methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462531
methyl 2-(2-butylphenyl)acetate
CID 141125258
2-(1,3-dihydroisoindol-2-ylmethyl)benzohydrazide
CID 63573353
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
methyl 2-[2-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]acetate
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methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate (CID 115462844) is methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate is COC(=O)Cc1ccccc1CN1Cc2ccccc2C1.
What is the InChIKey of methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate?
The InChIKey is KDLYTLXJGKTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-18(20)10-14-6-2-3-7-15(14)11-19-12-16-8-4-5-9-17(16)13-19/h2-9H,10-13H2,1H3.
What are the key properties of methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate?
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate has a molecular weight of 281.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate is sourced from PubChem (CID 115462844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).