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

C25H27N5O4 — CID 70459498

IUPAC1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCC4CCCCC4)cc3)c2O1
InChIInChI=1S/C25H27N5O4/c26-25(24-27-29-30-28-24)16-33-22-8-4-7-20(23(22)34-25)21(31)14-11-17-9-12-19(13-10-17)32-15-18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6,15-16,26H2,(H,27,28,29,30)
InChIKeyPDEFTAHZWNGTSV-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.64
Rot. Bonds7

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

1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 70459498) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
PubChem CID70459498
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCC4CCCCC4)cc3)c2O1
InChIInChI=1S/C25H27N5O4/c26-25(24-27-29-30-28-24)16-33-22-8-4-7-20(23(22)34-25)21(31)14-11-17-9-12-19(13-10-17)32-15-18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6,15-16,26H2,(H,27,28,29,30)
InChIKeyPDEFTAHZWNGTSV-UHFFFAOYSA-N
XLogP3.64
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.64
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-(2-phenylethoxy)phenyl]prop-2-en-1-one
CID 67659559
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-(4-nitrobutoxy)phenyl]methanone
CID 151977503
CID 67799088
CID 67799088
(E)-3-[4-(cyclohexylmethoxy)phenyl]-1-cyclopropylprop-2-en-1-one
CID 19885168
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
ethyl (E)-3-[3-(cyclohexylmethoxy)phenyl]prop-2-enoate
CID 58027574
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
CID 151335867
3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54480387

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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)phenyl]prop-2-en-1-one (CID 70459498) is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)phenyl]prop-2-en-1-one is NC1(c2nn[nH]n2)COc2cccc(C(=O)C=Cc3ccc(OCC4CCCCC4)cc3)c2O1.
What is the InChIKey of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is PDEFTAHZWNGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c26-25(24-27-29-30-28-24)16-33-22-8-4-7-20(23(22)34-25)21(31)14-11-17-9-12-19(13-10-17)32-15-18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6,15-16,26H2,(H,27,28,29,30).
What are the key properties of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one?
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 461.52 g/mol, XLogP of 3.64, 7 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-(cyclohexylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70459498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).