methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate

C40H37NO6 — CID 16740055

IUPACmethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H37NO6/c1-29(28-45-40(32-13-6-3-7-14-32,33-15-8-4-9-16-33)34-17-10-5-11-18-34)46-36-25-31(39(43)44-2)26-37(27-36)47-35-21-19-30(20-22-35)38(42)41-23-12-24-41/h3-11,13-22,25-27,29H,12,23-24,28H2,1-2H3/t29-/m0/s1
InChIKeyLFGFUIQOJHXTHH-LJAQVGFWSA-N
MW627.74 g/mol
LogP7.89
Rot. Bonds12

About methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate

methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate (PubChem CID 16740055) has the molecular formula C40H37NO6 and a molecular weight of 627.74 g/mol. Its IUPAC name is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
PubChem CID16740055
Molecular FormulaC40H37NO6
Molecular Weight627.74 g/mol
Exact Mass627.26
IUPAC Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H37NO6/c1-29(28-45-40(32-13-6-3-7-14-32,33-15-8-4-9-16-33)34-17-10-5-11-18-34)46-36-25-31(39(43)44-2)26-37(27-36)47-35-21-19-30(20-22-35)38(42)41-23-12-24-41/h3-11,13-22,25-27,29H,12,23-24,28H2,1-2H3/t29-/m0/s1
InChIKeyLFGFUIQOJHXTHH-LJAQVGFWSA-N
XLogP7.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59346922
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
CID 59761134
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 59346924
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate (CID 16740055) is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate is COC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate?
The InChIKey is LFGFUIQOJHXTHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H37NO6/c1-29(28-45-40(32-13-6-3-7-14-32,33-15-8-4-9-16-33)34-17-10-5-11-18-34)46-36-25-31(39(43)44-2)26-37(27-36)47-35-21-19-30(20-22-35)38(42)41-23-12-24-41/h3-11,13-22,25-27,29H,12,23-24,28H2,1-2H3/t29-/m0/s1.
What are the key properties of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate?
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate has a molecular weight of 627.74 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 16740055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).