(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C24H30FNO3 — CID 163402309

IUPAC(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOC1CC[C@H](C)OC1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C8H16O2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-3-9-8-5-4-7(2)10-6-8/h1-8,11,16H,9-10H2;7-8H,3-6H2,1-2H3/t16-;7-,8?/m00/s1
InChIKeyALQXPTALNAVTIZ-OWRSFSSQSA-N
MW399.51 g/mol
LogP4.52
Rot. Bonds4

About (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 163402309) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID163402309
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOC1CC[C@H](C)OC1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C8H16O2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-3-9-8-5-4-7(2)10-6-8/h1-8,11,16H,9-10H2;7-8H,3-6H2,1-2H3/t16-;7-,8?/m00/s1
InChIKeyALQXPTALNAVTIZ-OWRSFSSQSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 163402309) is (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOC1CC[C@H](C)OC1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ALQXPTALNAVTIZ-OWRSFSSQSA-N. The full InChI is InChI=1S/C16H14FNO.C8H16O2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-3-9-8-5-4-7(2)10-6-8/h1-8,11,16H,9-10H2;7-8H,3-6H2,1-2H3/t16-;7-,8?/m00/s1.
What are the key properties of (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 399.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 163402309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).