methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate

C13H16O3 — CID 165495757

IUPACmethyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
SMILESCOC(=O)C(C)c1cccc2c1COCC2
InChIInChI=1S/C13H16O3/c1-9(13(14)15-2)11-5-3-4-10-6-7-16-8-12(10)11/h3-5,9H,6-8H2,1-2H3
InChIKeyWUYRIPGSZLVBPW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate

methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate (PubChem CID 165495757) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
PubChem CID165495757
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
SMILESCOC(=O)C(C)c1cccc2c1COCC2
InChIInChI=1S/C13H16O3/c1-9(13(14)15-2)11-5-3-4-10-6-7-16-8-12(10)11/h3-5,9H,6-8H2,1-2H3
InChIKeyWUYRIPGSZLVBPW-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
CID 176954749
methyl 2-amino-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)acetate
CID 172781506
8-methyl-3,4-dihydro-1H-isochromene;N-methylmethanamine
CID 142279468
ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate
CID 117344571
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
8-chloro-3,4-dihydro-1H-isochromene
CID 90917909
3,4-dihydro-1H-isochromen-8-ylmethanamine
CID 82596475
methyl 2-(2-acetamidophenyl)propanoate
CID 15064955
methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate
CID 167926401
methyl 2-(1-methylindol-4-yl)propanoate
CID 102374940
(2R)-2-amino-2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 130783768

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate?
The IUPAC name of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate (CID 165495757) is methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate is COC(=O)C(C)c1cccc2c1COCC2.
What is the InChIKey of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate?
The InChIKey is WUYRIPGSZLVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(13(14)15-2)11-5-3-4-10-6-7-16-8-12(10)11/h3-5,9H,6-8H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate?
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate has a molecular weight of 220.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate is sourced from PubChem (CID 165495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).