ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate

C19H18FNO2 — CID 67690425

IUPACethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)c2ccccc2CN1C
InChIInChI=1S/C19H18FNO2/c1-3-23-19(22)18-17(13-8-10-15(20)11-9-13)16-7-5-4-6-14(16)12-21(18)2/h4-11H,3,12H2,1-2H3
InChIKeyHOJQTJBWROMHBV-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.59
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate (PubChem CID 67690425) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
PubChem CID67690425
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)c2ccccc2CN1C
InChIInChI=1S/C19H18FNO2/c1-3-23-19(22)18-17(13-8-10-15(20)11-9-13)16-7-5-4-6-14(16)12-21(18)2/h4-11H,3,12H2,1-2H3
InChIKeyHOJQTJBWROMHBV-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate (CID 67690425) is ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)c2ccccc2CN1C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate?
The InChIKey is HOJQTJBWROMHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-3-23-19(22)18-17(13-8-10-15(20)11-9-13)16-7-5-4-6-14(16)12-21(18)2/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 67690425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).