methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate

C32H28N4O5 — CID 20522505

IUPACmethyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)C(N=[N+]=[N-])C1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H28N4O5/c1-39-32(38)30(24-15-9-4-10-16-24)36-29(28(31(36)37)34-35-33)25-17-18-26(40-20-22-11-5-2-6-12-22)27(19-25)41-21-23-13-7-3-8-14-23/h2-19,28-30H,20-21H2,1H3
InChIKeyBPQJIINPELPWTG-UHFFFAOYSA-N
MW548.60 g/mol
LogP6.32
Rot. Bonds11

About methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate

methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate (PubChem CID 20522505) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate
PubChem CID20522505
Molecular FormulaC32H28N4O5
Molecular Weight548.60 g/mol
Exact Mass548.21
IUPAC Namemethyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)C(N=[N+]=[N-])C1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H28N4O5/c1-39-32(38)30(24-15-9-4-10-16-24)36-29(28(31(36)37)34-35-33)25-17-18-26(40-20-22-11-5-2-6-12-22)27(19-25)41-21-23-13-7-3-8-14-23/h2-19,28-30H,20-21H2,1H3
InChIKeyBPQJIINPELPWTG-UHFFFAOYSA-N
XLogP6.32
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol
CID 137456520
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 18675675
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
(3R,4R)-3-(hydroxymethyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 163287277
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
methyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl 3-benzyl-6-(3-ethoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23825882
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate (CID 20522505) is methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)C(N=[N+]=[N-])C1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate?
The InChIKey is BPQJIINPELPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-39-32(38)30(24-15-9-4-10-16-24)36-29(28(31(36)37)34-35-33)25-17-18-26(40-20-22-11-5-2-6-12-22)27(19-25)41-21-23-13-7-3-8-14-23/h2-19,28-30H,20-21H2,1H3.
What are the key properties of methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate?
methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate has a molecular weight of 548.60 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 20522505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).