methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate

C24H27ClO6S — CID 143891683

IUPACmethyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(CCCC2C=CC(=O)C2COc2cc(Cl)cc(COC(C)=O)c2)S1
InChIInChI=1S/C24H27ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-21-17(6-8-22(21)27)4-3-5-20-7-9-23(32-20)24(28)29-2/h6,8-12,17,20-21H,3-5,7,13-14H2,1-2H3
InChIKeyDJWOFOHIEBCEDO-UHFFFAOYSA-N
MW478.99 g/mol
LogP4.89
Rot. Bonds10

About methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate

methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 143891683) has the molecular formula C24H27ClO6S and a molecular weight of 478.99 g/mol. Its IUPAC name is methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate
PubChem CID143891683
Molecular FormulaC24H27ClO6S
Molecular Weight478.99 g/mol
Exact Mass478.12
IUPAC Namemethyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(CCCC2C=CC(=O)C2COc2cc(Cl)cc(COC(C)=O)c2)S1
InChIInChI=1S/C24H27ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-21-17(6-8-22(21)27)4-3-5-20-7-9-23(32-20)24(28)29-2/h6,8-12,17,20-21H,3-5,7,13-14H2,1-2H3
InChIKeyDJWOFOHIEBCEDO-UHFFFAOYSA-N
XLogP4.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate with MolForge

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Related Compounds

5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59860497
methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 143884307
5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 59468157
5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
CID 143727848
acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 161357567
(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123734924
(3-butoxy-5-hydroxyphenyl)methyl acetate
CID 150583952
1-[3-chloro-5-(cyclobutylmethoxy)phenyl]-2-methylpropan-2-amine
CID 117423442
[3-chloro-5-(cyclopentylmethoxy)phenyl]methanol
CID 138485153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate (CID 143891683) is methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=CCC(CCCC2C=CC(=O)C2COc2cc(Cl)cc(COC(C)=O)c2)S1.
What is the InChIKey of methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is DJWOFOHIEBCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-21-17(6-8-22(21)27)4-3-5-20-7-9-23(32-20)24(28)29-2/h6,8-12,17,20-21H,3-5,7,13-14H2,1-2H3.
What are the key properties of methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate?
methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 478.99 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 143891683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).