3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

C21H25NO3 — CID 135338778

IUPAC3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCC(C)Oc1cccc(N2CCc3cc(CCC(=O)O)ccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-15(2)25-20-5-3-4-19(13-20)22-11-10-17-12-16(7-9-21(23)24)6-8-18(17)14-22/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,23,24)
InChIKeyJOLPNNZTRXNFGL-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.05
Rot. Bonds6

About 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (PubChem CID 135338778) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
PubChem CID135338778
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCC(C)Oc1cccc(N2CCc3cc(CCC(=O)O)ccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-15(2)25-20-5-3-4-19(13-20)22-11-10-17-12-16(7-9-21(23)24)6-8-18(17)14-22/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,23,24)
InChIKeyJOLPNNZTRXNFGL-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid with MolForge

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Related Compounds

ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 142433393
3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 145408146
3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 158725785
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
CID 176930139
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
1-(3-butan-2-yloxyphenyl)pyrrolidin-3-one
CID 62328767
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-(1-ethyl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105873

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (CID 135338778) is 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is CC(C)Oc1cccc(N2CCc3cc(CCC(=O)O)ccc3C2)c1.
What is the InChIKey of 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The InChIKey is JOLPNNZTRXNFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(2)25-20-5-3-4-19(13-20)22-11-10-17-12-16(7-9-21(23)24)6-8-18(17)14-22/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is sourced from PubChem (CID 135338778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).