methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate

C33H28NO4P — CID 134985130

IUPACmethyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCOC(=O)C(C(C[N+](=O)[O-])c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28NO4P/c1-38-33(35)32(31(24-34(36)37)30-23-13-15-25-14-11-12-22-29(25)30)39(26-16-5-2-6-17-26,27-18-7-3-8-19-27)28-20-9-4-10-21-28/h2-23,31H,24H2,1H3
InChIKeyIVVGAUYPIOBCGO-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.54
Rot. Bonds8

About methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate

methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 134985130) has the molecular formula C33H28NO4P and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Namemethyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID134985130
Molecular FormulaC33H28NO4P
Molecular Weight533.56 g/mol
Exact Mass533.18
IUPAC Namemethyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCOC(=O)C(C(C[N+](=O)[O-])c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28NO4P/c1-38-33(35)32(31(24-34(36)37)30-23-13-15-25-14-11-12-22-29(25)30)39(26-16-5-2-6-17-26,27-18-7-3-8-19-27)28-20-9-4-10-21-28/h2-23,31H,24H2,1H3
InChIKeyIVVGAUYPIOBCGO-UHFFFAOYSA-N
XLogP5.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 134985130) is methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate is COC(=O)C(C(C[N+](=O)[O-])c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is IVVGAUYPIOBCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28NO4P/c1-38-33(35)32(31(24-34(36)37)30-23-13-15-25-14-11-12-22-29(25)30)39(26-16-5-2-6-17-26,27-18-7-3-8-19-27)28-20-9-4-10-21-28/h2-23,31H,24H2,1H3.
What are the key properties of methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate?
methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 533.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 134985130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).