3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide

C23H21N5O4 — CID 54480387

IUPAC3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
SMILESCCC#CCOc1ccc(C=CC(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C23H21N5O4/c1-2-3-4-14-30-17-11-8-16(9-12-17)10-13-21(29)24-18-6-5-7-19-22(18)32-20(15-31-19)23-25-27-28-26-23/h5-13,20H,2,14-15H2,1H3,(H,24,29)(H,25,26,27,28)
InChIKeyXOONHFJLELMEKI-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.16
Rot. Bonds6

About 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide

3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide (PubChem CID 54480387) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
PubChem CID54480387
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
SMILESCCC#CCOc1ccc(C=CC(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C23H21N5O4/c1-2-3-4-14-30-17-11-8-16(9-12-17)10-13-21(29)24-18-6-5-7-19-22(18)32-20(15-31-19)23-25-27-28-26-23/h5-13,20H,2,14-15H2,1H3,(H,24,29)(H,25,26,27,28)
InChIKeyXOONHFJLELMEKI-UHFFFAOYSA-N
XLogP3.16
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-[4-[(E)-but-1-enoxy]phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18795670
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-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
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
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
(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide
CID 15087007
sodium;N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[4-[5-(dimethylamino)pentoxy]phenyl]prop-2-enamide;hydride
CID 173345969
(E)-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 804776
(E)-3-(4-ethoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123412

Frequently Asked Questions

What is the IUPAC name of 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide?
The IUPAC name of 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide (CID 54480387) is 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide?
The canonical SMILES for 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide is CCC#CCOc1ccc(C=CC(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.
What is the InChIKey of 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide?
The InChIKey is XOONHFJLELMEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-3-4-14-30-17-11-8-16(9-12-17)10-13-21(29)24-18-6-5-7-19-22(18)32-20(15-31-19)23-25-27-28-26-23/h5-13,20H,2,14-15H2,1H3,(H,24,29)(H,25,26,27,28).
What are the key properties of 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide?
3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide has a molecular weight of 431.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide is sourced from PubChem (CID 54480387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).