(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole

C22H22N2O5 — CID 129051471

IUPAC(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(OCCN3C[C@@H]4OCCO[C@@H]4C3)cc2)cc1
InChIInChI=1S/C22H22N2O5/c25-24(26)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)27-12-11-23-15-21-22(16-23)29-14-13-28-21/h3-10,21-22H,11-16H2/t21-,22+
InChIKeyDVNZXPZQSAVUJZ-SZPZYZBQSA-N
MW394.43 g/mol
LogP2.47
Rot. Bonds5

About (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole

(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole (PubChem CID 129051471) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole.

Molecular Properties

Compound Name(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
PubChem CID129051471
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(OCCN3C[C@@H]4OCCO[C@@H]4C3)cc2)cc1
InChIInChI=1S/C22H22N2O5/c25-24(26)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)27-12-11-23-15-21-22(16-23)29-14-13-28-21/h3-10,21-22H,11-16H2/t21-,22+
InChIKeyDVNZXPZQSAVUJZ-SZPZYZBQSA-N
XLogP2.47
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole with MolForge

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Related Compounds

4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline
CID 144998068
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
CID 122133037
4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
CID 23294237
2-[3-(4-nitrophenoxy)propyl]morpholine
CID 22012898
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The IUPAC name of (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole (CID 129051471) is (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole.
What is the SMILES notation for (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The canonical SMILES for (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole is O=[N+]([O-])c1ccc(C#Cc2ccc(OCCN3C[C@@H]4OCCO[C@@H]4C3)cc2)cc1.
What is the InChIKey of (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
The InChIKey is DVNZXPZQSAVUJZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-24(26)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)27-12-11-23-15-21-22(16-23)29-14-13-28-21/h3-10,21-22H,11-16H2/t21-,22+.
What are the key properties of (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole?
(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole has a molecular weight of 394.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole is sourced from PubChem (CID 129051471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).