3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one

C33H36ClNO4S — CID 146605752

IUPAC3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
SMILESC=C(Oc1ccccc1Cl)N1CC(C(=O)c2ccc(SC)cc2)C(c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)C1
InChIInChI=1S/C33H36ClNO4S/c1-20-16-25(17-21(2)32(20)39-33(5,6)22(3)36)27-18-35(23(4)38-30-11-9-8-10-29(30)34)19-28(27)31(37)24-12-14-26(40-7)15-13-24/h8-17,27-28H,4,18-19H2,1-3,5-7H3
InChIKeyKJWIYKSEOVTNFM-UHFFFAOYSA-N
MW578.17 g/mol
LogP7.87
Rot. Bonds10

About 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one

3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one (PubChem CID 146605752) has the molecular formula C33H36ClNO4S and a molecular weight of 578.17 g/mol. Its IUPAC name is 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
PubChem CID146605752
Molecular FormulaC33H36ClNO4S
Molecular Weight578.17 g/mol
Exact Mass577.21
IUPAC Name3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
SMILESC=C(Oc1ccccc1Cl)N1CC(C(=O)c2ccc(SC)cc2)C(c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)C1
InChIInChI=1S/C33H36ClNO4S/c1-20-16-25(17-21(2)32(20)39-33(5,6)22(3)36)27-18-35(23(4)38-30-11-9-8-10-29(30)34)19-28(27)31(37)24-12-14-26(40-7)15-13-24/h8-17,27-28H,4,18-19H2,1-3,5-7H3
InChIKeyKJWIYKSEOVTNFM-UHFFFAOYSA-N
XLogP7.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.17
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339021
(2,4-dichlorophenyl) (3R,4S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411983
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339192
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439932
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
2-[2,6-dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
CID 145439770

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one (CID 146605752) is 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one is C=C(Oc1ccccc1Cl)N1CC(C(=O)c2ccc(SC)cc2)C(c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)C1.
What is the InChIKey of 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The InChIKey is KJWIYKSEOVTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClNO4S/c1-20-16-25(17-21(2)32(20)39-33(5,6)22(3)36)27-18-35(23(4)38-30-11-9-8-10-29(30)34)19-28(27)31(37)24-12-14-26(40-7)15-13-24/h8-17,27-28H,4,18-19H2,1-3,5-7H3.
What are the key properties of 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one has a molecular weight of 578.17 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 146605752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).