(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C22H22N2O5 — CID 41307024

IUPAC(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H22N2O5/c1-29-20-9-5-17(6-10-20)22(26)18-12-14-23(15-13-18)21(25)11-4-16-2-7-19(8-3-16)24(27)28/h2-11,18H,12-15H2,1H3/b11-4+
InChIKeyUACHLWBNHRQIQY-NYYWCZLTSA-N
MW394.43 g/mol
LogP3.74
Rot. Bonds6

About (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 41307024) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID41307024
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H22N2O5/c1-29-20-9-5-17(6-10-20)22(26)18-12-14-23(15-13-18)21(25)11-4-16-2-7-19(8-3-16)24(27)28/h2-11,18H,12-15H2,1H3/b11-4+
InChIKeyUACHLWBNHRQIQY-NYYWCZLTSA-N
XLogP3.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 41307024) is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UACHLWBNHRQIQY-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-29-20-9-5-17(6-10-20)22(26)18-12-14-23(15-13-18)21(25)11-4-16-2-7-19(8-3-16)24(27)28/h2-11,18H,12-15H2,1H3/b11-4+.
What are the key properties of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 394.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 41307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).