benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H18ClF2NO3 — CID 118387306

IUPACbenzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O
InChIInChI=1S/C23H18ClF2NO3/c24-15-6-9-20(28)18(12-15)22-17-7-8-19(25)21(26)16(17)10-11-27(22)23(29)30-13-14-4-2-1-3-5-14/h1-9,12,22,28H,10-11,13H2
InChIKeyCDGQEBPUBQVIGS-UHFFFAOYSA-N
MW429.85 g/mol
LogP5.61
Rot. Bonds3

About benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387306) has the molecular formula C23H18ClF2NO3 and a molecular weight of 429.85 g/mol. Its IUPAC name is benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387306
Molecular FormulaC23H18ClF2NO3
Molecular Weight429.85 g/mol
Exact Mass429.09
IUPAC Namebenzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O
InChIInChI=1S/C23H18ClF2NO3/c24-15-6-9-20(28)18(12-15)22-17-7-8-19(25)21(26)16(17)10-11-27(22)23(29)30-13-14-4-2-1-3-5-14/h1-9,12,22,28H,10-11,13H2
InChIKeyCDGQEBPUBQVIGS-UHFFFAOYSA-N
XLogP5.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.61
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)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387306) is benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2c(ccc(F)c2F)C1c1cc(Cl)ccc1O.
What is the InChIKey of benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CDGQEBPUBQVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2NO3/c24-15-6-9-20(28)18(12-15)22-17-7-8-19(25)21(26)16(17)10-11-27(22)23(29)30-13-14-4-2-1-3-5-14/h1-9,12,22,28H,10-11,13H2.
What are the key properties of benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(5-chloro-2-hydroxyphenyl)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 429.85 g/mol, XLogP of 5.61, 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)-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).