[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone

C23H25N5O4 — CID 154033503

IUPAC[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
SMILESCCCCC/C=C/Oc1ccc(C(=O)c2cccc3c2OC(N)(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C23H25N5O4/c1-2-3-4-5-6-14-30-17-12-10-16(11-13-17)20(29)18-8-7-9-19-21(18)32-23(24,15-31-19)22-25-27-28-26-22/h6-14H,2-5,15,24H2,1H3,(H,25,26,27,28)/b14-6+
InChIKeyOQOREAWJFQSRBK-MKMNVTDBSA-N
MW435.48 g/mol
LogP3.49
Rot. Bonds9

About [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone (PubChem CID 154033503) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
PubChem CID154033503
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
SMILESCCCCC/C=C/Oc1ccc(C(=O)c2cccc3c2OC(N)(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C23H25N5O4/c1-2-3-4-5-6-14-30-17-12-10-16(11-13-17)20(29)18-8-7-9-19-21(18)32-23(24,15-31-19)22-25-27-28-26-22/h6-14H,2-5,15,24H2,1H3,(H,25,26,27,28)/b14-6+
InChIKeyOQOREAWJFQSRBK-MKMNVTDBSA-N
XLogP3.49
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
CID 151977503
3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 152633950
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
(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
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 18795847
2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
CID 150515916
3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 70460243
[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate
CID 54538408
4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 15087031
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide
CID 67876173
3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54492485

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone?
The IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone (CID 154033503) is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone.
What is the SMILES notation for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone?
The canonical SMILES for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone is CCCCC/C=C/Oc1ccc(C(=O)c2cccc3c2OC(N)(c2nn[nH]n2)CO3)cc1.
What is the InChIKey of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone?
The InChIKey is OQOREAWJFQSRBK-MKMNVTDBSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-2-3-4-5-6-14-30-17-12-10-16(11-13-17)20(29)18-8-7-9-19-21(18)32-23(24,15-31-19)22-25-27-28-26-22/h6-14H,2-5,15,24H2,1H3,(H,25,26,27,28)/b14-6+.
What are the key properties of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone?
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone has a molecular weight of 435.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone is sourced from PubChem (CID 154033503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).