(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

C22H21N5O4 — CID 18795670

IUPAC(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
SMILESCC/C=C/Oc1ccc(/C=C/C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C22H21N5O4/c1-2-3-13-29-16-10-7-15(8-11-16)9-12-20(28)23-17-5-4-6-18-21(17)31-19(14-30-18)22-24-26-27-25-22/h3-13,19H,2,14H2,1H3,(H,23,28)(H,24,25,26,27)/b12-9+,13-3+
InChIKeyNNXLVXDWCNRPGJ-PABCLCSSSA-N
MW419.44 g/mol
LogP3.67
Rot. Bonds7

About (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

(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 (PubChem CID 18795670) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18795670
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(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
SMILESCC/C=C/Oc1ccc(/C=C/C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C22H21N5O4/c1-2-3-13-29-16-10-7-15(8-11-16)9-12-20(28)23-17-5-4-6-18-21(17)31-19(14-30-18)22-24-26-27-25-22/h3-13,19H,2,14H2,1H3,(H,23,28)(H,24,25,26,27)/b12-9+,13-3+
InChIKeyNNXLVXDWCNRPGJ-PABCLCSSSA-N
XLogP3.67
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54480387
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-oct-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18796307
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 18795847
[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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C/Oc1ccc(/C=C/C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.
What is the InChIKey of (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?
The InChIKey is NNXLVXDWCNRPGJ-PABCLCSSSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-2-3-13-29-16-10-7-15(8-11-16)9-12-20(28)23-17-5-4-6-18-21(17)31-19(14-30-18)22-24-26-27-25-22/h3-13,19H,2,14H2,1H3,(H,23,28)(H,24,25,26,27)/b12-9+,13-3+.
What are the key properties of (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?
(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 has a molecular weight of 419.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18795670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).