(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one

C25H25NO4 — CID 58244979

IUPAC(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1)CO
InChIInChI=1S/C25H25NO4/c27-18-23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)26-15-13-22(14-16-26)25(30)21-7-2-1-3-8-21/h1-12,17,22,27H,13-16,18H2/b11-9+,12-10+
InChIKeyAWAVQBUNQRJMJS-WGDLNXRISA-N
MW403.48 g/mol
LogP3.40
Rot. Bonds7

About (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 58244979) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID58244979
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1)CO
InChIInChI=1S/C25H25NO4/c27-18-23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)26-15-13-22(14-16-26)25(30)21-7-2-1-3-8-21/h1-12,17,22,27H,13-16,18H2/b11-9+,12-10+
InChIKeyAWAVQBUNQRJMJS-WGDLNXRISA-N
XLogP3.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
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CID 41309388
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(E)-3-[6-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552941
(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 41310347
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one (CID 58244979) is (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1)CO.
What is the InChIKey of (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is AWAVQBUNQRJMJS-WGDLNXRISA-N. The full InChI is InChI=1S/C25H25NO4/c27-18-23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)26-15-13-22(14-16-26)25(30)21-7-2-1-3-8-21/h1-12,17,22,27H,13-16,18H2/b11-9+,12-10+.
What are the key properties of (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 403.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).