ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate

C22H26O4 — CID 155934705

IUPACethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc(C)c1CCC1OCCCO1
InChIInChI=1S/C22H26O4/c1-3-24-22(23)20-10-5-4-9-19(20)18-11-6-8-16(2)17(18)12-13-21-25-14-7-15-26-21/h4-6,8-11,21H,3,7,12-15H2,1-2H3
InChIKeyJHKLJEZXSYLLMT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate

ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate (PubChem CID 155934705) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
PubChem CID155934705
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc(C)c1CCC1OCCCO1
InChIInChI=1S/C22H26O4/c1-3-24-22(23)20-10-5-4-9-19(20)18-11-6-8-16(2)17(18)12-13-21-25-14-7-15-26-21/h4-6,8-11,21H,3,7,12-15H2,1-2H3
InChIKeyJHKLJEZXSYLLMT-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate?
The IUPAC name of ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate (CID 155934705) is ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate.
What is the SMILES notation for ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate?
The canonical SMILES for ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate is CCOC(=O)c1ccccc1-c1cccc(C)c1CCC1OCCCO1.
What is the InChIKey of ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate?
The InChIKey is JHKLJEZXSYLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-24-22(23)20-10-5-4-9-19(20)18-11-6-8-16(2)17(18)12-13-21-25-14-7-15-26-21/h4-6,8-11,21H,3,7,12-15H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate?
ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate is sourced from PubChem (CID 155934705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).