[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone

C26H33N5O4 — CID 67659510

IUPAC[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
SMILESCC(C)CCCC(C)CCOc1ccc(C(=O)c2cccc3c2OC(N)(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C26H33N5O4/c1-17(2)6-4-7-18(3)14-15-33-20-12-10-19(11-13-20)23(32)21-8-5-9-22-24(21)35-26(27,16-34-22)25-28-30-31-29-25/h5,8-13,17-18H,4,6-7,14-16,27H2,1-3H3,(H,28,29,30,31)
InChIKeyXFODSPIBOALEQI-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.24
Rot. Bonds11

About [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone (PubChem CID 67659510) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
PubChem CID67659510
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
SMILESCC(C)CCCC(C)CCOc1ccc(C(=O)c2cccc3c2OC(N)(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C26H33N5O4/c1-17(2)6-4-7-18(3)14-15-33-20-12-10-19(11-13-20)23(32)21-8-5-9-22-24(21)35-26(27,16-34-22)25-28-30-31-29-25/h5,8-13,17-18H,4,6-7,14-16,27H2,1-3H3,(H,28,29,30,31)
InChIKeyXFODSPIBOALEQI-UHFFFAOYSA-N
XLogP4.24
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
CID 151977503
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one
CID 150080899
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 152633950
2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
CID 150515916
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
CID 102470579
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
CID 102039293
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
4-(4-methylpentoxy)benzoic acid
CID 22645282
1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
CID 87315909

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone?
The IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone (CID 67659510) is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone.
What is the SMILES notation for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone?
The canonical SMILES for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone is CC(C)CCCC(C)CCOc1ccc(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-(3,7-dimethyloctoxy)phenyl]methanone?
The InChIKey is XFODSPIBOALEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17(2)6-4-7-18(3)14-15-33-20-12-10-19(11-13-20)23(32)21-8-5-9-22-24(21)35-26(27,16-34-22)25-28-30-31-29-25/h5,8-13,17-18H,4,6-7,14-16,27H2,1-3H3,(H,28,29,30,31).
What are the key properties of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone?
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone has a molecular weight of 479.58 g/mol, XLogP of 4.24, 11 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-(3,7-dimethyloctoxy)phenyl]methanone is sourced from PubChem (CID 67659510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).