(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate

C20H18O3 — CID 86955832

IUPAC(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate
SMILESC#CCOc1ccccc1OC(=O)CC1CCc2ccccc21
InChIInChI=1S/C20H18O3/c1-2-13-22-18-9-5-6-10-19(18)23-20(21)14-16-12-11-15-7-3-4-8-17(15)16/h1,3-10,16H,11-14H2
InChIKeyDQFRIWOLBMBBQC-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.72
Rot. Bonds5

About (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate

(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 86955832) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Name(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID86955832
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate
SMILESC#CCOc1ccccc1OC(=O)CC1CCc2ccccc21
InChIInChI=1S/C20H18O3/c1-2-13-22-18-9-5-6-10-19(18)23-20(21)14-16-12-11-15-7-3-4-8-17(15)16/h1,3-10,16H,11-14H2
InChIKeyDQFRIWOLBMBBQC-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate (CID 86955832) is (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate is C#CCOc1ccccc1OC(=O)CC1CCc2ccccc21.
What is the InChIKey of (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is DQFRIWOLBMBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-2-13-22-18-9-5-6-10-19(18)23-20(21)14-16-12-11-15-7-3-4-8-17(15)16/h1,3-10,16H,11-14H2.
What are the key properties of (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate?
(2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 306.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-ynoxyphenyl) 2-(2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 86955832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).