methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

C30H28NO4P — CID 134923964

IUPACmethyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)C(C(c1ccccc1)C(C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28NO4P/c1-23(31(33)34)28(24-15-7-3-8-16-24)29(30(32)35-2)36(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,28H,1-2H3
InChIKeySWUHELKKNVSOMQ-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.77
Rot. Bonds8

About methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 134923964) has the molecular formula C30H28NO4P and a molecular weight of 497.53 g/mol. Its IUPAC name is methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID134923964
Molecular FormulaC30H28NO4P
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Namemethyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)C(C(c1ccccc1)C(C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28NO4P/c1-23(31(33)34)28(24-15-7-3-8-16-24)29(30(32)35-2)36(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,28H,1-2H3
InChIKeySWUHELKKNVSOMQ-UHFFFAOYSA-N
XLogP4.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.77
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 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 134923964) is methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is COC(=O)C(C(c1ccccc1)C(C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is SWUHELKKNVSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO4P/c1-23(31(33)34)28(24-15-7-3-8-16-24)29(30(32)35-2)36(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,28H,1-2H3.
What are the key properties of methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 497.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 134923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).