1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide

C38H36ClN3O2 — CID 18769115

IUPAC1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide
SMILESCC(C)C(O)(c1ccc2c(c1)C=CC(C(N)=O)C2(C)Cl)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H36ClN3O2/c1-26(2)38(44,31-20-22-32-27(23-31)19-21-33(35(40)43)36(32,3)39)34-24-42(25-41-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,33,44H,1-3H3,(H2,40,43)
InChIKeyBHURHIJPOPBJRO-UHFFFAOYSA-N
MW602.18 g/mol
LogP7.20
Rot. Bonds8

About 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide

1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide (PubChem CID 18769115) has the molecular formula C38H36ClN3O2 and a molecular weight of 602.18 g/mol. Its IUPAC name is 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide
PubChem CID18769115
Molecular FormulaC38H36ClN3O2
Molecular Weight602.18 g/mol
Exact Mass601.25
IUPAC Name1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide
SMILESCC(C)C(O)(c1ccc2c(c1)C=CC(C(N)=O)C2(C)Cl)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H36ClN3O2/c1-26(2)38(44,31-20-22-32-27(23-31)19-21-33(35(40)43)36(32,3)39)34-24-42(25-41-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,33,44H,1-3H3,(H2,40,43)
InChIKeyBHURHIJPOPBJRO-UHFFFAOYSA-N
XLogP7.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide?
The IUPAC name of 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide (CID 18769115) is 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide.
What is the SMILES notation for 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide?
The canonical SMILES for 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide is CC(C)C(O)(c1ccc2c(c1)C=CC(C(N)=O)C2(C)Cl)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide?
The InChIKey is BHURHIJPOPBJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClN3O2/c1-26(2)38(44,31-20-22-32-27(23-31)19-21-33(35(40)43)36(32,3)39)34-24-42(25-41-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,33,44H,1-3H3,(H2,40,43).
What are the key properties of 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide?
1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide has a molecular weight of 602.18 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide is sourced from PubChem (CID 18769115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).