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

C38H33ClN2O3 — CID 18769130

IUPACmethyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2c1Cl
InChIInChI=1S/C38H33ClN2O3/c1-26(2)38(43,31-20-22-32-27(23-31)19-21-33(35(32)39)36(42)44-3)34-24-41(25-40-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,43H,1-3H3
InChIKeyVIFZPSQIDQJXGM-UHFFFAOYSA-N
MW601.15 g/mol
LogP8.21
Rot. Bonds8

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

methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate (PubChem CID 18769130) has the molecular formula C38H33ClN2O3 and a molecular weight of 601.15 g/mol. Its IUPAC name is methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate
PubChem CID18769130
Molecular FormulaC38H33ClN2O3
Molecular Weight601.15 g/mol
Exact Mass600.22
IUPAC Namemethyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2c1Cl
InChIInChI=1S/C38H33ClN2O3/c1-26(2)38(43,31-20-22-32-27(23-31)19-21-33(35(32)39)36(42)44-3)34-24-41(25-40-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,43H,1-3H3
InChIKeyVIFZPSQIDQJXGM-UHFFFAOYSA-N
XLogP8.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.15
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate (CID 18769130) is methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2c1Cl.
What is the InChIKey of methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate?
The InChIKey is VIFZPSQIDQJXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN2O3/c1-26(2)38(43,31-20-22-32-27(23-31)19-21-33(35(32)39)36(42)44-3)34-24-41(25-40-34)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-26,43H,1-3H3.
What are the key properties of methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate?
methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate has a molecular weight of 601.15 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxylate is sourced from PubChem (CID 18769130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).