4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid

C31H37NO6 — CID 123719147

IUPAC4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)c1cc(C(=O)O)c(C)cc1OCc1ccccc1.COCCOCCOc1cccc2c1CNC2
InChIInChI=1S/C18H18O3.C13H19NO3/c1-12(2)15-10-16(18(19)20)13(3)9-17(15)21-11-14-7-5-4-6-8-14;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13/h4-10H,1,11H2,2-3H3,(H,19,20);2-4,14H,5-10H2,1H3
InChIKeyNQDJFUSBIUNLOI-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.64
Rot. Bonds12

About 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid

4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid (PubChem CID 123719147) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid
PubChem CID123719147
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Name4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)c1cc(C(=O)O)c(C)cc1OCc1ccccc1.COCCOCCOc1cccc2c1CNC2
InChIInChI=1S/C18H18O3.C13H19NO3/c1-12(2)15-10-16(18(19)20)13(3)9-17(15)21-11-14-7-5-4-6-8-14;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13/h4-10H,1,11H2,2-3H3,(H,19,20);2-4,14H,5-10H2,1H3
InChIKeyNQDJFUSBIUNLOI-UHFFFAOYSA-N
XLogP5.64
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
CID 158959238
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
2-(2,3-dihydro-1H-isoindol-4-yloxy)acetic acid
CID 84664529
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
N'-[4-(2-methoxyethoxy)benzoyl]-2-phenylmethoxybenzohydrazide
CID 17353669
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid (CID 123719147) is 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid is C=C(C)c1cc(C(=O)O)c(C)cc1OCc1ccccc1.COCCOCCOc1cccc2c1CNC2.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid?
The InChIKey is NQDJFUSBIUNLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3.C13H19NO3/c1-12(2)15-10-16(18(19)20)13(3)9-17(15)21-11-14-7-5-4-6-8-14;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13/h4-10H,1,11H2,2-3H3,(H,19,20);2-4,14H,5-10H2,1H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid?
4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid has a molecular weight of 519.64 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid is sourced from PubChem (CID 123719147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).