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

C12H12O4 — CID 590148

IUPACethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(13)16-10/h3-6,10H,2,7H2,1H3
InChIKeyGAALWNMFPLBYNO-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.33
Rot. Bonds2

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

ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 590148) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID590148
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Nameethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(13)16-10/h3-6,10H,2,7H2,1H3
InChIKeyGAALWNMFPLBYNO-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethoxyethyl phthalate
CID 8344
Butyl phthalyl butyl glycolate
CID 6819
Bis(2-butoxyethyl) phthalate
CID 8345
Butyl cyclohexyl phthalate
CID 6779
Ethyl phthalyl ethyl glycolate
CID 6785
Diisopropyl phthalate
CID 11799
Ethyl 2-methylbenzoate
CID 66598
1,4-dihydro-3H-2-benzopyran-3-one
CID 78092
Methyl phthalyl ethyl glycolate
CID 221066
1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
CID 265277
1,2-Benzenedicarboxylic acid, 1,2-bis(2-ethoxyethyl) ester
CID 69060
3,4-Dihydroisocoumarin
CID 78429

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 590148) is ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate is CCOC(=O)C1Cc2ccccc2C(=O)O1.
What is the InChIKey of ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is GAALWNMFPLBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(13)16-10/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).