3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile

C32H30NO2P — CID 142731532

IUPAC3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
SMILESN#CC(C(=O)CCCCOCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30NO2P/c33-25-32(31(34)23-13-14-24-35-26-27-15-5-1-6-16-27)36(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22H,13-14,23-24,26H2
InChIKeyJVHMOQCYNPILPI-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.63
Rot. Bonds11

About 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile

3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile (PubChem CID 142731532) has the molecular formula C32H30NO2P and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile.

Molecular Properties

Compound Name3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
PubChem CID142731532
Molecular FormulaC32H30NO2P
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
SMILESN#CC(C(=O)CCCCOCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30NO2P/c33-25-32(31(34)23-13-14-24-35-26-27-15-5-1-6-16-27)36(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22H,13-14,23-24,26H2
InChIKeyJVHMOQCYNPILPI-UHFFFAOYSA-N
XLogP5.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
methyl 8-phenylmethoxyoctanoate
CID 562206
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
6-phenylmethoxyhex-1-en-2-yl benzoate
CID 73010412
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
CID 162408716
CID 162408716
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
8-methylnon-8-enoxymethylbenzene
CID 10776845
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282

Frequently Asked Questions

What is the IUPAC name of 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The IUPAC name of 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile (CID 142731532) is 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile.
What is the SMILES notation for 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The canonical SMILES for 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile is N#CC(C(=O)CCCCOCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The InChIKey is JVHMOQCYNPILPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NO2P/c33-25-32(31(34)23-13-14-24-35-26-27-15-5-1-6-16-27)36(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22H,13-14,23-24,26H2.
What are the key properties of 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile has a molecular weight of 491.57 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile is sourced from PubChem (CID 142731532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).