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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Related Compounds

2-methyl-1-(6-phenylnaphthalen-2-yl)-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 18769087
(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 66650487
1-(6-ethenylnaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol;1-(6-ethylnaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 22018363
1-(6-ethoxynaphthalen-2-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol;1-(6-ethoxynaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 157221033
2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
CID 66650554
1-[3-[4-fluoro-3-(methoxymethyl)phenyl]phenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 18668542
1-chloro-6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methyl-2H-naphthalene-2-carboxamide
CID 18769115
5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
CID 18668576
[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid
CID 162621363
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 159821477
dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
CID 23265812

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).