methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C13H12F2O3 — CID 163262409

IUPACmethyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1c(F)cc2c(c1F)CCCC=C2O
InChIInChI=1S/C13H12F2O3/c1-18-13(17)11-9(14)6-8-7(12(11)15)4-2-3-5-10(8)16/h5-6,16H,2-4H2,1H3
InChIKeyORMWJSLTQSIACB-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.99
Rot. Bonds1

About methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262409) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262409
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Namemethyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1c(F)cc2c(c1F)CCCC=C2O
InChIInChI=1S/C13H12F2O3/c1-18-13(17)11-9(14)6-8-7(12(11)15)4-2-3-5-10(8)16/h5-6,16H,2-4H2,1H3
InChIKeyORMWJSLTQSIACB-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262409) is methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1c(F)cc2c(c1F)CCCC=C2O.
What is the InChIKey of methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is ORMWJSLTQSIACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-18-13(17)11-9(14)6-8-7(12(11)15)4-2-3-5-10(8)16/h5-6,16H,2-4H2,1H3.
What are the key properties of methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 254.23 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).