(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one

C22H22N2O6 — CID 24513452

IUPAC(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C22H22N2O6/c1-28-19-7-4-15(5-8-19)20-3-2-10-23(20)21(25)9-6-16-11-18(24(26)27)12-17-13-29-14-30-22(16)17/h4-9,11-12,20H,2-3,10,13-14H2,1H3/b9-6+
InChIKeySXZHXRIQZBFSEL-RMKNXTFCSA-N
MW410.43 g/mol
LogP3.85
Rot. Bonds5

About (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one

(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one (PubChem CID 24513452) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one
PubChem CID24513452
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C22H22N2O6/c1-28-19-7-4-15(5-8-19)20-3-2-10-23(20)21(25)9-6-16-11-18(24(26)27)12-17-13-29-14-30-22(16)17/h4-9,11-12,20H,2-3,10,13-14H2,1H3/b9-6+
InChIKeySXZHXRIQZBFSEL-RMKNXTFCSA-N
XLogP3.85
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one (CID 24513452) is (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one is COc1ccc(C2CCCN2C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one?
The InChIKey is SXZHXRIQZBFSEL-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-28-19-7-4-15(5-8-19)20-3-2-10-23(20)21(25)9-6-16-11-18(24(26)27)12-17-13-29-14-30-22(16)17/h4-9,11-12,20H,2-3,10,13-14H2,1H3/b9-6+.
What are the key properties of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one?
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one has a molecular weight of 410.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one is sourced from PubChem (CID 24513452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).