methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate

C18H12ClFO2 — CID 58553754

IUPACmethyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(14(11)10-12)17-15(19)6-3-7-16(17)20/h2-10H,1H3
InChIKeyIDOGQFJVWMHLFV-UHFFFAOYSA-N
MW314.74 g/mol
LogP5.09
Rot. Bonds2

About methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate

methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate (PubChem CID 58553754) has the molecular formula C18H12ClFO2 and a molecular weight of 314.74 g/mol. Its IUPAC name is methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate
PubChem CID58553754
Molecular FormulaC18H12ClFO2
Molecular Weight314.74 g/mol
Exact Mass314.05
IUPAC Namemethyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(14(11)10-12)17-15(19)6-3-7-16(17)20/h2-10H,1H3
InChIKeyIDOGQFJVWMHLFV-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.74
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate (CID 58553754) is methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(-c3c(F)cccc3Cl)c2c1.
What is the InChIKey of methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate?
The InChIKey is IDOGQFJVWMHLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(14(11)10-12)17-15(19)6-3-7-16(17)20/h2-10H,1H3.
What are the key properties of methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate?
methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate has a molecular weight of 314.74 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-chloro-6-fluorophenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 58553754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).