[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C19H16N4O5 — CID 55341048

IUPAC[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H16N4O5/c24-16(13-1-7-17-18(11-13)27-10-9-26-17)6-8-19(25)28-15-4-2-14(3-5-15)23-12-20-21-22-23/h1-5,7,11-12H,6,8-10H2
InChIKeyLKUDYXGKUQPXBP-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.00
Rot. Bonds6

About [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 55341048) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID55341048
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H16N4O5/c24-16(13-1-7-17-18(11-13)27-10-9-26-17)6-8-19(25)28-15-4-2-14(3-5-15)23-12-20-21-22-23/h1-5,7,11-12H,6,8-10H2
InChIKeyLKUDYXGKUQPXBP-UHFFFAOYSA-N
XLogP2.00
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate with MolForge

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Related Compounds

[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39948632
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 4804176
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
[4-(tetrazol-1-yl)phenyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18207272
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 55341048) is [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCO2)Oc1ccc(-n2cnnn2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is LKUDYXGKUQPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c24-16(13-1-7-17-18(11-13)27-10-9-26-17)6-8-19(25)28-15-4-2-14(3-5-15)23-12-20-21-22-23/h1-5,7,11-12H,6,8-10H2.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 380.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 55341048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).