7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid

C20H21NO6 — CID 18760357

IUPAC7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC(=O)O
InChIInChI=1S/C20H21NO6/c1-14-16(9-11-24-10-5-3-2-4-6-19(22)23)21-20(27-14)15-7-8-17-18(12-15)26-13-25-17/h7-8,12H,2,4,6,9-11,13H2,1H3,(H,22,23)
InChIKeyBQZWKSULWRKVOR-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.20
Rot. Bonds8

About 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid

7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid (PubChem CID 18760357) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
PubChem CID18760357
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC(=O)O
InChIInChI=1S/C20H21NO6/c1-14-16(9-11-24-10-5-3-2-4-6-19(22)23)21-20(27-14)15-7-8-17-18(12-15)26-13-25-17/h7-8,12H,2,4,6,9-11,13H2,1H3,(H,22,23)
InChIKeyBQZWKSULWRKVOR-UHFFFAOYSA-N
XLogP3.20
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole
CID 18760366
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 173222633
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-pyrimidin-2-ylacetamide
CID 110676935
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110641097
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-(3,5-dimethylmorpholin-4-yl)ethanone
CID 110631262
(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 69423292
N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
CID 143186033

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid?
The IUPAC name of 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid (CID 18760357) is 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid.
What is the SMILES notation for 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid?
The canonical SMILES for 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid is Cc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC(=O)O.
What is the InChIKey of 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid?
The InChIKey is BQZWKSULWRKVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-14-16(9-11-24-10-5-3-2-4-6-19(22)23)21-20(27-14)15-7-8-17-18(12-15)26-13-25-17/h7-8,12H,2,4,6,9-11,13H2,1H3,(H,22,23).
What are the key properties of 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid?
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid is sourced from PubChem (CID 18760357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).