methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate

C18H12ClFO2 — CID 58553414

IUPACmethyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3cccc(Cl)c3F)c2c1
InChIInChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(15(11)10-12)14-6-3-7-16(19)17(14)20/h2-10H,1H3
InChIKeySCOORYTZAZXQKJ-UHFFFAOYSA-N
MW314.74 g/mol
LogP5.09
Rot. Bonds2

About methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate

methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate (PubChem CID 58553414) has the molecular formula C18H12ClFO2 and a molecular weight of 314.74 g/mol. Its IUPAC name is methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
PubChem CID58553414
Molecular FormulaC18H12ClFO2
Molecular Weight314.74 g/mol
Exact Mass314.05
IUPAC Namemethyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3cccc(Cl)c3F)c2c1
InChIInChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(15(11)10-12)14-6-3-7-16(19)17(14)20/h2-10H,1H3
InChIKeySCOORYTZAZXQKJ-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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Related Compounds

methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 8-(2-fluoro-3-methoxyphenyl)naphthalene-2-carboxylate
CID 58553524
methyl 8-(3-cyano-2-fluorophenyl)naphthalene-2-carboxylate
CID 70227715
methyl 8-(5-chloro-2-fluoro-3-pyridinyl)naphthalene-2-carboxylate
CID 58553365
methyl 8-(3-chloro-2-pyridinyl)naphthalene-2-carboxylate
CID 58553621
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 8-(3,6-difluoro-2-methylphenyl)naphthalene-2-carboxylate
CID 58553228
methyl 8-(2,3-difluoro-6-methoxyphenyl)naphthalene-2-carboxylate
CID 58553526
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
CID 88553970
methyl 8-(6-methoxy-3-pyridinyl)naphthalene-2-carboxylate
CID 58553628

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate (CID 58553414) is methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(-c3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate?
The InChIKey is SCOORYTZAZXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO2/c1-22-18(21)12-9-8-11-4-2-5-13(15(11)10-12)14-6-3-7-16(19)17(14)20/h2-10H,1H3.
What are the key properties of methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate?
methyl 8-(3-chloro-2-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-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 58553414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).