oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

C26H29NO9 — CID 162324886

IUPACoxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(Oc2ccc(CC3NCCC4=C3CCCC4)cc2)cc1
InChIInChI=1S/C22H25NO.2C2H2O4/c1-2-7-19(8-3-1)24-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-23-22;2*3-1(4)2(5)6/h1-3,7-8,10-13,22-23H,4-6,9,14-16H2;2*(H,3,4)(H,5,6)
InChIKeyZDNXRLLSEKBTNR-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.57
Rot. Bonds4

About oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (PubChem CID 162324886) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.

Molecular Properties

Compound Nameoxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
PubChem CID162324886
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Nameoxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(Oc2ccc(CC3NCCC4=C3CCCC4)cc2)cc1
InChIInChI=1S/C22H25NO.2C2H2O4/c1-2-7-19(8-3-1)24-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-23-22;2*3-1(4)2(5)6/h1-3,7-8,10-13,22-23H,4-6,9,14-16H2;2*(H,3,4)(H,5,6)
InChIKeyZDNXRLLSEKBTNR-UHFFFAOYSA-N
XLogP3.57
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The IUPAC name of oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (CID 162324886) is oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.
What is the SMILES notation for oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The canonical SMILES for oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(Oc2ccc(CC3NCCC4=C3CCCC4)cc2)cc1.
What is the InChIKey of oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The InChIKey is ZDNXRLLSEKBTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO.2C2H2O4/c1-2-7-19(8-3-1)24-20-12-10-17(11-13-20)16-22-21-9-5-4-6-18(21)14-15-23-22;2*3-1(4)2(5)6/h1-3,7-8,10-13,22-23H,4-6,9,14-16H2;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline has a molecular weight of 499.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[(4-phenoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is sourced from PubChem (CID 162324886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).