tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate

C32H38NO5P — CID 87852710

IUPACtert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate
SMILESCCOCC(=O)C(C(=O)CCCNC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38NO5P/c1-5-37-24-29(35)30(28(34)22-15-23-33-31(36)38-32(2,3)4)39(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21H,5,15,22-24H2,1-4H3,(H,33,36)
InChIKeyZSVGCYANLHKIMZ-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.63
Rot. Bonds12

About tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate

tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate (PubChem CID 87852710) has the molecular formula C32H38NO5P and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate
PubChem CID87852710
Molecular FormulaC32H38NO5P
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC Nametert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate
SMILESCCOCC(=O)C(C(=O)CCCNC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38NO5P/c1-5-37-24-29(35)30(28(34)22-15-23-33-31(36)38-32(2,3)4)39(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21H,5,15,22-24H2,1-4H3,(H,33,36)
InChIKeyZSVGCYANLHKIMZ-UHFFFAOYSA-N
XLogP4.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 9138499
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tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 14463002
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate (CID 87852710) is tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate is CCOCC(=O)C(C(=O)CCCNC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate?
The InChIKey is ZSVGCYANLHKIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO5P/c1-5-37-24-29(35)30(28(34)22-15-23-33-31(36)38-32(2,3)4)39(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21H,5,15,22-24H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate?
tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate has a molecular weight of 547.63 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate is sourced from PubChem (CID 87852710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).