[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate

C20H20O3 — CID 70271888

IUPAC[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate
SMILESCCOc1cc(CC2C=Cc3ccccc32)cc(OC(C)=O)c1
InChIInChI=1S/C20H20O3/c1-3-22-18-11-15(12-19(13-18)23-14(2)21)10-17-9-8-16-6-4-5-7-20(16)17/h4-9,11-13,17H,3,10H2,1-2H3
InChIKeyAXVVGVMQMFFHIU-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.36
Rot. Bonds5

About [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate

[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate (PubChem CID 70271888) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate
PubChem CID70271888
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate
SMILESCCOc1cc(CC2C=Cc3ccccc32)cc(OC(C)=O)c1
InChIInChI=1S/C20H20O3/c1-3-22-18-11-15(12-19(13-18)23-14(2)21)10-17-9-8-16-6-4-5-7-20(16)17/h4-9,11-13,17H,3,10H2,1-2H3
InChIKeyAXVVGVMQMFFHIU-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.36
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

1-[[2-(1H-inden-1-ylmethyl)-4,5-dimethylphenyl]methyl]-1H-indene
CID 167430736
[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
CID 22116393
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
ethoxybenzene;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
CID 18943265
hexyl 3-(1H-inden-1-yl)propanoate
CID 132546238
1-(3-ethoxy-5-methoxyphenyl)propan-2-one
CID 166641883
1-(cyclopenta-1,3-dien-1-ylmethyl)-1H-indene
CID 21188895
1H-inden-1-ylmethanol;zirconium(3+);trichloride
CID 160514692
(2,3-diethoxyphenyl) acetate
CID 19833387
1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
CID 162275229
(3-propylphenyl) acetate
CID 44589271
1-pentyl-1H-indene;zirconium(3+);dichloride
CID 87676911

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate?
The IUPAC name of [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate (CID 70271888) is [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate.
What is the SMILES notation for [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate?
The canonical SMILES for [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate is CCOc1cc(CC2C=Cc3ccccc32)cc(OC(C)=O)c1.
What is the InChIKey of [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate?
The InChIKey is AXVVGVMQMFFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-22-18-11-15(12-19(13-18)23-14(2)21)10-17-9-8-16-6-4-5-7-20(16)17/h4-9,11-13,17H,3,10H2,1-2H3.
What are the key properties of [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate?
[3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate has a molecular weight of 308.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-(1H-inden-1-ylmethyl)phenyl] acetate is sourced from PubChem (CID 70271888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).