methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

C19H16F2O3 — CID 163262627

IUPACmethyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C19H16F2O3/c1-24-19(23)12-5-7-14-11(9-12)3-2-4-16(18(14)22)15-8-6-13(20)10-17(15)21/h5-10,16H,2-4H2,1H3
InChIKeyABYVMKFXWUTYMA-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.05
Rot. Bonds2

About methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (PubChem CID 163262627) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
PubChem CID163262627
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Namemethyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C19H16F2O3/c1-24-19(23)12-5-7-14-11(9-12)3-2-4-16(18(14)22)15-8-6-13(20)10-17(15)21/h5-10,16H,2-4H2,1H3
InChIKeyABYVMKFXWUTYMA-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (CID 163262627) is methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)C2=O.
What is the InChIKey of methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The InChIKey is ABYVMKFXWUTYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O3/c1-24-19(23)12-5-7-14-11(9-12)3-2-4-16(18(14)22)15-8-6-13(20)10-17(15)21/h5-10,16H,2-4H2,1H3.
What are the key properties of methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).