(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one

C23H26N2O4 — CID 173202885

IUPAC(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-16(2)19-9-3-4-10-20(19)23-17(7-5-11-21(23)25(28)29)12-13-22(27)24-14-6-8-18(26)15-24/h3-5,7,9-13,16,18,26H,6,8,14-15H2,1-2H3/b13-12+
InChIKeyXFQQMJBELCFERQ-OUKQBFOZSA-N
MW394.47 g/mol
LogP4.38
Rot. Bonds5

About (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one

(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one (PubChem CID 173202885) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
PubChem CID173202885
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-16(2)19-9-3-4-10-20(19)23-17(7-5-11-21(23)25(28)29)12-13-22(27)24-14-6-8-18(26)15-24/h3-5,7,9-13,16,18,26H,6,8,14-15H2,1-2H3/b13-12+
InChIKeyXFQQMJBELCFERQ-OUKQBFOZSA-N
XLogP4.38
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 173202614
(E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
CID 173202662
N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 173202804
1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 91049249
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 90784709
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
CID 91272725
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
CID 87955216
1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 87955809
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one (CID 173202885) is (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCC(O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is XFQQMJBELCFERQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(2)19-9-3-4-10-20(19)23-17(7-5-11-21(23)25(28)29)12-13-22(27)24-14-6-8-18(26)15-24/h3-5,7,9-13,16,18,26H,6,8,14-15H2,1-2H3/b13-12+.
What are the key properties of (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one?
(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 394.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 173202885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).