1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one

C26H23N5O4 — CID 67659559

IUPAC1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C26H23N5O4/c27-26(25-28-30-31-29-25)17-34-23-8-4-7-21(24(23)35-26)22(32)14-11-19-9-12-20(13-10-19)33-16-15-18-5-2-1-3-6-18/h1-14H,15-17,27H2,(H,28,29,30,31)
InChIKeyBYWCCGIFUJQANT-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.30
Rot. Bonds8

About 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one

1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one (PubChem CID 67659559) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
PubChem CID67659559
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C26H23N5O4/c27-26(25-28-30-31-29-25)17-34-23-8-4-7-21(24(23)35-26)22(32)14-11-19-9-12-20(13-10-19)33-16-15-18-5-2-1-3-6-18/h1-14H,15-17,27H2,(H,28,29,30,31)
InChIKeyBYWCCGIFUJQANT-UHFFFAOYSA-N
XLogP3.30
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
CID 70459498
CID 67799088
CID 67799088
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
CID 151977503
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
CID 151335867
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
CID 76760471
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one (CID 67659559) is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one is NC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCCc4ccccc4)cc3)c2O1.
What is the InChIKey of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is BYWCCGIFUJQANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c27-26(25-28-30-31-29-25)17-34-23-8-4-7-21(24(23)35-26)22(32)14-11-19-9-12-20(13-10-19)33-16-15-18-5-2-1-3-6-18/h1-14H,15-17,27H2,(H,28,29,30,31).
What are the key properties of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one?
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 469.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67659559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).