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

C28H29NO6 — CID 16740054

IUPACmethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COCc2ccccc2)c1
InChIInChI=1S/C28H29NO6/c1-20(18-33-19-21-7-4-3-5-8-21)34-25-15-23(28(31)32-2)16-26(17-25)35-24-11-9-22(10-12-24)27(30)29-13-6-14-29/h3-5,7-12,15-17,20H,6,13-14,18-19H2,1-2H3/t20-/m0/s1
InChIKeyUAZLJTMHDNWRNX-FQEVSTJZSA-N
MW475.54 g/mol
LogP5.10
Rot. Bonds10

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

methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate (PubChem CID 16740054) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
PubChem CID16740054
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COCc2ccccc2)c1
InChIInChI=1S/C28H29NO6/c1-20(18-33-19-21-7-4-3-5-8-21)34-25-15-23(28(31)32-2)16-26(17-25)35-24-11-9-22(10-12-24)27(30)29-13-6-14-29/h3-5,7-12,15-17,20H,6,13-14,18-19H2,1-2H3/t20-/m0/s1
InChIKeyUAZLJTMHDNWRNX-FQEVSTJZSA-N
XLogP5.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate with MolForge

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Related Compounds

methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
CID 16740055
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
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
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
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-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
methyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122417304

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate (CID 16740054) is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate is COC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@@H](C)COCc2ccccc2)c1.
What is the InChIKey of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate?
The InChIKey is UAZLJTMHDNWRNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29NO6/c1-20(18-33-19-21-7-4-3-5-8-21)34-25-15-23(28(31)32-2)16-26(17-25)35-24-11-9-22(10-12-24)27(30)29-13-6-14-29/h3-5,7-12,15-17,20H,6,13-14,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate?
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate has a molecular weight of 475.54 g/mol, XLogP of 5.10, 10 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-phenylmethoxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 16740054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).