ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate

C18H18O3 — CID 102046505

IUPACethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Cc2ccccc2CO1
InChIInChI=1S/C18H18O3/c1-2-20-17(19)18(16-10-4-3-5-11-16)12-14-8-6-7-9-15(14)13-21-18/h3-11H,2,12-13H2,1H3
InChIKeyUPAAACYVALMMIS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.22
Rot. Bonds3

About ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate

ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate (PubChem CID 102046505) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate
PubChem CID102046505
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nameethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Cc2ccccc2CO1
InChIInChI=1S/C18H18O3/c1-2-20-17(19)18(16-10-4-3-5-11-16)12-14-8-6-7-9-15(14)13-21-18/h3-11H,2,12-13H2,1H3
InChIKeyUPAAACYVALMMIS-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate?
The IUPAC name of ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate (CID 102046505) is ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate is CCOC(=O)C1(c2ccccc2)Cc2ccccc2CO1.
What is the InChIKey of ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate?
The InChIKey is UPAAACYVALMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-20-17(19)18(16-10-4-3-5-11-16)12-14-8-6-7-9-15(14)13-21-18/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate?
ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 102046505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).