4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one

C14H17ClO4 — CID 22154164

IUPAC4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one
SMILESCC(C)(C)c1ccc(OCC2COC(=O)O2)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-14(2,3)11-5-4-9(6-12(11)15)17-7-10-8-18-13(16)19-10/h4-6,10H,7-8H2,1-3H3
InChIKeyQRYXHHGNIIFPNH-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.55
Rot. Bonds3

About 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one

4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one (PubChem CID 22154164) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one
PubChem CID22154164
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one
SMILESCC(C)(C)c1ccc(OCC2COC(=O)O2)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-14(2,3)11-5-4-9(6-12(11)15)17-7-10-8-18-13(16)19-10/h4-6,10H,7-8H2,1-3H3
InChIKeyQRYXHHGNIIFPNH-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-dioxolan-2-one
CID 58067944
4-[(3,5-difluorophenoxy)methyl]-1,3-dioxolan-2-one
CID 132504308
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
[3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one
CID 158006904
4-[(2-ethoxyphenoxy)methyl]-1,3-dioxolan-2-one
CID 171748740
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
[4-[4-[2-[4-[2-hydroxy-3-[2-[4-[2-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]propan-2-yl]phenyl]propan-2-yloxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-yl] formate;methanol
CID 142271886
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 42562016
3-[(3-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 46849851
4-[[5-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]furan-2-yl]methoxymethyl]-1,3-dioxolan-2-one
CID 139535336

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one (CID 22154164) is 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one is CC(C)(C)c1ccc(OCC2COC(=O)O2)cc1Cl.
What is the InChIKey of 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one?
The InChIKey is QRYXHHGNIIFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-14(2,3)11-5-4-9(6-12(11)15)17-7-10-8-18-13(16)19-10/h4-6,10H,7-8H2,1-3H3.
What are the key properties of 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one?
4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one has a molecular weight of 284.74 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-3-chlorophenoxy)methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 22154164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).