2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid

C39H29N2O8PS — CID 88738417

IUPAC2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1Sc1cc2c(C(=O)O)cccc2o1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H29N2O8PS/c42-34-24-35(51-36-23-32-31(38(43)44)17-10-18-33(32)49-36)40(34)37(39(45)48-25-26-19-21-27(22-20-26)41(46)47)50(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-23,35H,24-25H2,(H,43,44)
InChIKeyBHTQSTVNRMXKGQ-UHFFFAOYSA-N
MW716.71 g/mol
LogP6.56
Rot. Bonds11

About 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid

2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid (PubChem CID 88738417) has the molecular formula C39H29N2O8PS and a molecular weight of 716.71 g/mol. Its IUPAC name is 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid
PubChem CID88738417
Molecular FormulaC39H29N2O8PS
Molecular Weight716.71 g/mol
Exact Mass716.14
IUPAC Name2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1Sc1cc2c(C(=O)O)cccc2o1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H29N2O8PS/c42-34-24-35(51-36-23-32-31(38(43)44)17-10-18-33(32)49-36)40(34)37(39(45)48-25-26-19-21-27(22-20-26)41(46)47)50(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-23,35H,24-25H2,(H,43,44)
InChIKeyBHTQSTVNRMXKGQ-UHFFFAOYSA-N
XLogP6.56
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696582
(4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697184
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267
(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696967
methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
CID 88696791
(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20545038
(4-nitrophenyl)methyl 2-[2-oxo-4-(2-pyrimidin-4-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20545051
(4-nitrophenyl)methyl 2-[3-(1-acetyloxyethyl)-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88695989
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
(4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 18596538
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid (CID 88738417) is 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid is O=C(OCc1ccc([N+](=O)[O-])cc1)C(N1C(=O)CC1Sc1cc2c(C(=O)O)cccc2o1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid?
The InChIKey is BHTQSTVNRMXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N2O8PS/c42-34-24-35(51-36-23-32-31(38(43)44)17-10-18-33(32)49-36)40(34)37(39(45)48-25-26-19-21-27(22-20-26)41(46)47)50(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-23,35H,24-25H2,(H,43,44).
What are the key properties of 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid?
2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid has a molecular weight of 716.71 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 88738417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).