[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate

C24H25N5O5 — CID 54538408

IUPAC[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate
SMILESCCCCCC=CC(=O)Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C24H25N5O5/c1-2-3-4-5-6-10-21(30)33-17-13-11-16(12-14-17)24(31)25-18-8-7-9-19-22(18)34-20(15-32-19)23-26-28-29-27-23/h6-14,20H,2-5,15H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyZBKBACXSALDXAL-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.01
Rot. Bonds9

About [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate

[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate (PubChem CID 54538408) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate.

Molecular Properties

Compound Name[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate
PubChem CID54538408
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate
SMILESCCCCCC=CC(=O)Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C24H25N5O5/c1-2-3-4-5-6-10-21(30)33-17-13-11-16(12-14-17)24(31)25-18-8-7-9-19-22(18)34-20(15-32-19)23-26-28-29-27-23/h6-14,20H,2-5,15H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyZBKBACXSALDXAL-UHFFFAOYSA-N
XLogP4.01
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 15087031
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 18795847
3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 70460243
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54492485
(E)-3-[4-[(E)-hex-1-enoxy]phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18795932
(E)-3-(4-oct-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18796307
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54480387
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate?
The IUPAC name of [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate (CID 54538408) is [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate.
What is the SMILES notation for [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate?
The canonical SMILES for [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate is CCCCCC=CC(=O)Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.
What is the InChIKey of [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate?
The InChIKey is ZBKBACXSALDXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-2-3-4-5-6-10-21(30)33-17-13-11-16(12-14-17)24(31)25-18-8-7-9-19-22(18)34-20(15-32-19)23-26-28-29-27-23/h6-14,20H,2-5,15H2,1H3,(H,25,31)(H,26,27,28,29).
What are the key properties of [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate?
[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate has a molecular weight of 463.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate is sourced from PubChem (CID 54538408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).