ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate

C20H20O2 — CID 135055607

IUPACethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C2=C(C)c3ccccc3CC2)c1
InChIInChI=1S/C20H20O2/c1-3-22-20(21)17-9-6-8-16(13-17)19-12-11-15-7-4-5-10-18(15)14(19)2/h4-10,13H,3,11-12H2,1-2H3
InChIKeyNRIZBGBLHIXYOP-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.74
Rot. Bonds3

About ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate

ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate (PubChem CID 135055607) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
PubChem CID135055607
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Nameethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C2=C(C)c3ccccc3CC2)c1
InChIInChI=1S/C20H20O2/c1-3-22-20(21)17-9-6-8-16(13-17)19-12-11-15-7-4-5-10-18(15)14(19)2/h4-10,13H,3,11-12H2,1-2H3
InChIKeyNRIZBGBLHIXYOP-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate?
The IUPAC name of ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate (CID 135055607) is ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate?
The canonical SMILES for ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate is CCOC(=O)c1cccc(C2=C(C)c3ccccc3CC2)c1.
What is the InChIKey of ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate?
The InChIKey is NRIZBGBLHIXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-3-22-20(21)17-9-6-8-16(13-17)19-12-11-15-7-4-5-10-18(15)14(19)2/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate?
ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate has a molecular weight of 292.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 135055607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).