ethoxybenzene;3-methylbutyl 2-phenylacetate

C21H28O3 — CID 174913465

IUPACethoxybenzene;3-methylbutyl 2-phenylacetate
SMILESCC(C)CCOC(=O)Cc1ccccc1.CCOc1ccccc1
InChIInChI=1S/C13H18O2.C8H10O/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12;1-2-9-8-6-4-3-5-7-8/h3-7,11H,8-10H2,1-2H3;3-7H,2H2,1H3
InChIKeyRQSNTNGCVKKTKU-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.90
Rot. Bonds7

About ethoxybenzene;3-methylbutyl 2-phenylacetate

ethoxybenzene;3-methylbutyl 2-phenylacetate (PubChem CID 174913465) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethoxybenzene;3-methylbutyl 2-phenylacetate.

Molecular Properties

Compound Nameethoxybenzene;3-methylbutyl 2-phenylacetate
PubChem CID174913465
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameethoxybenzene;3-methylbutyl 2-phenylacetate
SMILESCC(C)CCOC(=O)Cc1ccccc1.CCOc1ccccc1
InChIInChI=1S/C13H18O2.C8H10O/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12;1-2-9-8-6-4-3-5-7-8/h3-7,11H,8-10H2,1-2H3;3-7H,2H2,1H3
InChIKeyRQSNTNGCVKKTKU-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbutyl 2-phenylacetate
CID 7600
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
ethyl 2-phenylacetate
CID 7590
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
ethyl 2-phenylacetate;hydrate
CID 141257001
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
2-phenoxyethyl 3,7-dimethyloctanoate
CID 59236958
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
N-(2-phenoxyethoxy)-2-phenylacetamide
CID 110294668
2-[(2-phenoxyacetyl)amino]ethyl 2-phenylacetate
CID 101151355

Frequently Asked Questions

What is the IUPAC name of ethoxybenzene;3-methylbutyl 2-phenylacetate?
The IUPAC name of ethoxybenzene;3-methylbutyl 2-phenylacetate (CID 174913465) is ethoxybenzene;3-methylbutyl 2-phenylacetate.
What is the SMILES notation for ethoxybenzene;3-methylbutyl 2-phenylacetate?
The canonical SMILES for ethoxybenzene;3-methylbutyl 2-phenylacetate is CC(C)CCOC(=O)Cc1ccccc1.CCOc1ccccc1.
What is the InChIKey of ethoxybenzene;3-methylbutyl 2-phenylacetate?
The InChIKey is RQSNTNGCVKKTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C8H10O/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12;1-2-9-8-6-4-3-5-7-8/h3-7,11H,8-10H2,1-2H3;3-7H,2H2,1H3.
What are the key properties of ethoxybenzene;3-methylbutyl 2-phenylacetate?
ethoxybenzene;3-methylbutyl 2-phenylacetate has a molecular weight of 328.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxybenzene;3-methylbutyl 2-phenylacetate is sourced from PubChem (CID 174913465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).