methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate

C12H13ClO4 — CID 117169838

IUPACmethyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(c2cccc(Cl)c2)O1
InChIInChI=1S/C12H13ClO4/c1-15-11(14)6-10-7-16-12(17-10)8-3-2-4-9(13)5-8/h2-5,10,12H,6-7H2,1H3
InChIKeyKSCHFSLBINSDGM-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate

methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117169838) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117169838
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namemethyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(c2cccc(Cl)c2)O1
InChIInChI=1S/C12H13ClO4/c1-15-11(14)6-10-7-16-12(17-10)8-3-2-4-9(13)5-8/h2-5,10,12H,6-7H2,1H3
InChIKeyKSCHFSLBINSDGM-UHFFFAOYSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-(3-chlorophenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11524167
methyl 2-[(4S)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 122373868
methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014
3-[4-(chloromethyl)-1,3-dioxolan-2-yl]phenol
CID 82778654
N-hydroxy-N-methyl-2-(2-phenyl-1,3-dioxolan-4-yl)acetamide
CID 21306105
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-methylpropyl)-3-oxomorpholin-2-yl]acetate
CID 86730762
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730792
3-[4-(aminomethyl)-1,3-dioxolan-2-yl]phenol
CID 79001840
methyl 2-[4-[2-[2-(3-chlorophenyl)morpholin-4-yl]ethyl]phenyl]acetate;hydrochloride
CID 70381407
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate (CID 117169838) is methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(c2cccc(Cl)c2)O1.
What is the InChIKey of methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is KSCHFSLBINSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-15-11(14)6-10-7-16-12(17-10)8-3-2-4-9(13)5-8/h2-5,10,12H,6-7H2,1H3.
What are the key properties of methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 256.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).