3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

C28H35ClN2O3 — CID 139825543

IUPAC3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1cc(Cl)ccc1C1CCN(CC(O)COc2ccccc2C=CC(=O)N2CCCC2)CC1
InChIInChI=1S/C28H35ClN2O3/c1-21-18-24(29)9-10-26(21)22-12-16-30(17-13-22)19-25(32)20-34-27-7-3-2-6-23(27)8-11-28(33)31-14-4-5-15-31/h2-3,6-11,18,22,25,32H,4-5,12-17,19-20H2,1H3
InChIKeyWLZIKYZWQRXPDD-UHFFFAOYSA-N
MW483.05 g/mol
LogP4.90
Rot. Bonds8

About 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825543) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID139825543
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1cc(Cl)ccc1C1CCN(CC(O)COc2ccccc2C=CC(=O)N2CCCC2)CC1
InChIInChI=1S/C28H35ClN2O3/c1-21-18-24(29)9-10-26(21)22-12-16-30(17-13-22)19-25(32)20-34-27-7-3-2-6-23(27)8-11-28(33)31-14-4-5-15-31/h2-3,6-11,18,22,25,32H,4-5,12-17,19-20H2,1H3
InChIKeyWLZIKYZWQRXPDD-UHFFFAOYSA-N
XLogP4.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 54.90
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

3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825456
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
3-[2-[2-hydroxy-3-[4-(1H-indol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825642
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825543) is 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is Cc1cc(Cl)ccc1C1CCN(CC(O)COc2ccccc2C=CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is WLZIKYZWQRXPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-21-18-24(29)9-10-26(21)22-12-16-30(17-13-22)19-25(32)20-34-27-7-3-2-6-23(27)8-11-28(33)31-14-4-5-15-31/h2-3,6-11,18,22,25,32H,4-5,12-17,19-20H2,1H3.
What are the key properties of 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 483.05 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).