(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one

C21H22N2O4 — CID 6184269

IUPAC(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O4/c1-27-21-8-4-3-7-17(21)20(24)12-10-16-9-11-18(19(15-16)23(25)26)22-13-5-2-6-14-22/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b12-10+
InChIKeyNDKTXALMXZSVSV-ZRDIBKRKSA-N
MW366.42 g/mol
LogP4.49
Rot. Bonds6

About (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 6184269) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID6184269
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O4/c1-27-21-8-4-3-7-17(21)20(24)12-10-16-9-11-18(19(15-16)23(25)26)22-13-5-2-6-14-22/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b12-10+
InChIKeyNDKTXALMXZSVSV-ZRDIBKRKSA-N
XLogP4.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 6184269) is (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is NDKTXALMXZSVSV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-27-21-8-4-3-7-17(21)20(24)12-10-16-9-11-18(19(15-16)23(25)26)22-13-5-2-6-14-22/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b12-10+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 366.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6184269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).