ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C19H15ClFNO3 — CID 22175643

IUPACethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C19H15ClFNO3/c1-3-25-19(24)17-16(11-4-7-13(21)8-5-11)15-10-12(20)6-9-14(15)18(23)22(17)2/h4-10H,3H2,1-2H3
InChIKeyUOOIIXRBOUZWCI-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.17
Rot. Bonds3

About ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175643) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID22175643
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Nameethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C19H15ClFNO3/c1-3-25-19(24)17-16(11-4-7-13(21)8-5-11)15-10-12(20)6-9-14(15)18(23)22(17)2/h4-10H,3H2,1-2H3
InChIKeyUOOIIXRBOUZWCI-UHFFFAOYSA-N
XLogP4.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 22175643) is ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is UOOIIXRBOUZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c1-3-25-19(24)17-16(11-4-7-13(21)8-5-11)15-10-12(20)6-9-14(15)18(23)22(17)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 359.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).