5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate

C20H22O3 — CID 110493676

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C20H22O3/c1-14-6-5-9-19(15(14)2)22-13-20(21)23-18-11-10-16-7-3-4-8-17(16)12-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyIJQICBPXHIRTEX-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.17
Rot. Bonds4

About 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate

5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate (PubChem CID 110493676) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate
PubChem CID110493676
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C20H22O3/c1-14-6-5-9-19(15(14)2)22-13-20(21)23-18-11-10-16-7-3-4-8-17(16)12-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyIJQICBPXHIRTEX-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 110493686
2,3-dihydro-1H-inden-5-yl 2-(2-phenylphenoxy)acetate
CID 7921102
5,6,7,8-tetrahydronaphthalen-2-yl 2-(4-ethylphenoxy)acetate
CID 110493680
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801499
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
(2,3-dimethylphenyl) 2-(4-methoxyphenoxy)acetate
CID 4927357
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate
CID 19180126
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-(2-methylphenoxy)acetate
CID 23937192
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate (CID 110493676) is 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc3c(c2)CCCC3)c1C.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is IJQICBPXHIRTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-14-6-5-9-19(15(14)2)22-13-20(21)23-18-11-10-16-7-3-4-8-17(16)12-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate?
5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 310.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 110493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).