methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate

C33H28NO6P — CID 71480937

IUPACmethyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2[N+](=O)[O-])OC(=O)C1=P(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C33H28NO6P/c1-21-9-15-24(16-10-21)41(25-17-11-22(2)12-18-25,26-19-13-23(3)14-20-26)31-29(32(35)39-4)30(40-33(31)36)27-7-5-6-8-28(27)34(37)38/h5-20H,1-4H3
InChIKeyGYJLIVYDCBYMEL-UHFFFAOYSA-N
MW565.56 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate

methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate (PubChem CID 71480937) has the molecular formula C33H28NO6P and a molecular weight of 565.56 g/mol. Its IUPAC name is methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate
PubChem CID71480937
Molecular FormulaC33H28NO6P
Molecular Weight565.56 g/mol
Exact Mass565.17
IUPAC Namemethyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2[N+](=O)[O-])OC(=O)C1=P(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C33H28NO6P/c1-21-9-15-24(16-10-21)41(25-17-11-22(2)12-18-25,26-19-13-23(3)14-20-26)31-29(32(35)39-4)30(40-33(31)36)27-7-5-6-8-28(27)34(37)38/h5-20H,1-4H3
InChIKeyGYJLIVYDCBYMEL-UHFFFAOYSA-N
XLogP5.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'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

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CID 112619292
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 2-(2-nitrobenzoyl)benzoate
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methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 151144396
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 779837
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate?
The IUPAC name of methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate (CID 71480937) is methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate.
What is the SMILES notation for methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate?
The canonical SMILES for methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate is COC(=O)C1=C(c2ccccc2[N+](=O)[O-])OC(=O)C1=P(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate?
The InChIKey is GYJLIVYDCBYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28NO6P/c1-21-9-15-24(16-10-21)41(25-17-11-22(2)12-18-25,26-19-13-23(3)14-20-26)31-29(32(35)39-4)30(40-33(31)36)27-7-5-6-8-28(27)34(37)38/h5-20H,1-4H3.
What are the key properties of methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate?
methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate has a molecular weight of 565.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate is sourced from PubChem (CID 71480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).