[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate

C25H28N2O4 — CID 134130716

IUPAC[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIInChI=1S/C25H28N2O4/c28-23(13-8-19-6-9-20(10-7-19)26-14-2-1-3-15-26)22-12-11-21(18-24(22)29)31-25(30)27-16-4-5-17-27/h6-13,18,29H,1-5,14-17H2/b13-8+
InChIKeyZOFSEEJXNLTOSW-MDWZMJQESA-N
MW420.51 g/mol
LogP4.87
Rot. Bonds5

About [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate

[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 134130716) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID134130716
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIInChI=1S/C25H28N2O4/c28-23(13-8-19-6-9-20(10-7-19)26-14-2-1-3-15-26)22-12-11-21(18-24(22)29)31-25(30)27-16-4-5-17-27/h6-13,18,29H,1-5,14-17H2/b13-8+
InChIKeyZOFSEEJXNLTOSW-MDWZMJQESA-N
XLogP4.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate
CID 134131061
(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 155564123
(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
CID 118041589
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 101387457
tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 155541094
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate (CID 134130716) is [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate is O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O.
What is the InChIKey of [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is ZOFSEEJXNLTOSW-MDWZMJQESA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(13-8-19-6-9-20(10-7-19)26-14-2-1-3-15-26)22-12-11-21(18-24(22)29)31-25(30)27-16-4-5-17-27/h6-13,18,29H,1-5,14-17H2/b13-8+.
What are the key properties of [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 134130716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).