2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H18FNO4 — CID 68842589

IUPAC2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCCc1ccc(F)cc1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H18FNO4/c19-15-3-1-12(2-4-15)6-8-24-18(23)20-7-5-13-9-16(21)17(22)10-14(13)11-20/h1-4,9-10,21-22H,5-8,11H2
InChIKeyZWTFLQFJIKHPNC-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68842589) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID68842589
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCCc1ccc(F)cc1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H18FNO4/c19-15-3-1-12(2-4-15)6-8-24-18(23)20-7-5-13-9-16(21)17(22)10-14(13)11-20/h1-4,9-10,21-22H,5-8,11H2
InChIKeyZWTFLQFJIKHPNC-UHFFFAOYSA-N
XLogP2.97
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68842589) is 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCCc1ccc(F)cc1)N1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZWTFLQFJIKHPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-15-3-1-12(2-4-15)6-8-24-18(23)20-7-5-13-9-16(21)17(22)10-14(13)11-20/h1-4,9-10,21-22H,5-8,11H2.
What are the key properties of 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68842589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).