benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H19ClFNO3 — CID 118387272

IUPACbenzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C23H19ClFNO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2
InChIKeyLJHFZEZSLVEYBL-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.47
Rot. Bonds3

About benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387272) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387272
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Namebenzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C23H19ClFNO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2
InChIKeyLJHFZEZSLVEYBL-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387272) is benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LJHFZEZSLVEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2.
What are the key properties of benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 411.86 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).