N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide

C39H37N3O3 — CID 87632573

IUPACN-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide
SMILESCCONC(=O)c1ccc2cc(C(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)CO)ccc2c1
InChIInChI=1S/C39H37N3O3/c1-3-45-41-38(44)32-22-20-29-23-31(21-19-30(29)24-32)37(28(2)26-43)36-25-42(27-40-36)39(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-25,27-28,37,43H,3,26H2,1-2H3,(H,41,44)
InChIKeyQACSAFPTLBRFPD-UHFFFAOYSA-N
MW595.74 g/mol
LogP7.32
Rot. Bonds11

About N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide

N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide (PubChem CID 87632573) has the molecular formula C39H37N3O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide
PubChem CID87632573
Molecular FormulaC39H37N3O3
Molecular Weight595.74 g/mol
Exact Mass595.28
IUPAC NameN-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide
SMILESCCONC(=O)c1ccc2cc(C(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)CO)ccc2c1
InChIInChI=1S/C39H37N3O3/c1-3-45-41-38(44)32-22-20-29-23-31(21-19-30(29)24-32)37(28(2)26-43)36-25-42(27-40-36)39(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-25,27-28,37,43H,3,26H2,1-2H3,(H,41,44)
InChIKeyQACSAFPTLBRFPD-UHFFFAOYSA-N
XLogP7.32
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide?
The IUPAC name of N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide (CID 87632573) is N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide?
The canonical SMILES for N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide is CCONC(=O)c1ccc2cc(C(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)CO)ccc2c1.
What is the InChIKey of N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide?
The InChIKey is QACSAFPTLBRFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O3/c1-3-45-41-38(44)32-22-20-29-23-31(21-19-30(29)24-32)37(28(2)26-43)36-25-42(27-40-36)39(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-25,27-28,37,43H,3,26H2,1-2H3,(H,41,44).
What are the key properties of N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide?
N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).