3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one

C26H27ClN2O5 — CID 118282517

IUPAC3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccncc4Cl)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H27ClN2O5/c1-26(2,31)16-33-22-9-6-18(14-24(22)32-3)29-13-11-23(25(29)30)34-19-7-4-17(5-8-19)20-10-12-28-15-21(20)27/h4-10,12,14-15,23,31H,11,13,16H2,1-3H3
InChIKeyQPDVUVACXQOVOT-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.74
Rot. Bonds8

About 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one

3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 118282517) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
PubChem CID118282517
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccncc4Cl)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H27ClN2O5/c1-26(2,31)16-33-22-9-6-18(14-24(22)32-3)29-13-11-23(25(29)30)34-19-7-4-17(5-8-19)20-10-12-28-15-21(20)27/h4-10,12,14-15,23,31H,11,13,16H2,1-3H3
InChIKeyQPDVUVACXQOVOT-UHFFFAOYSA-N
XLogP4.74
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
CID 126651604
(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 118282533
N-[2-[4-[3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-methoxyphenoxy]ethyl]-N-methylacetamide
CID 90004706
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
CID 73387452
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
CID 25022526

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one (CID 118282517) is 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(-c4ccncc4Cl)cc3)C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is QPDVUVACXQOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-26(2,31)16-33-22-9-6-18(14-24(22)32-3)29-13-11-23(25(29)30)34-19-7-4-17(5-8-19)20-10-12-28-15-21(20)27/h4-10,12,14-15,23,31H,11,13,16H2,1-3H3.
What are the key properties of 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one?
3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 482.96 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 118282517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).