diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate

C25H21NO7 — CID 15524894

IUPACdiphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-])C(=O)Oc1ccccc1
InChIInChI=1S/C25H21NO7/c1-17(24(28)32-18-10-4-2-5-11-18)16-21(25(29)33-19-12-6-3-7-13-19)23(27)20-14-8-9-15-22(20)26(30)31/h2-15,21,23,27H,1,16H2
InChIKeyXLYZWFXCBDYQCG-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.40
Rot. Bonds9

About diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate

diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate (PubChem CID 15524894) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate.

Molecular Properties

Compound Namediphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate
PubChem CID15524894
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Namediphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-])C(=O)Oc1ccccc1
InChIInChI=1S/C25H21NO7/c1-17(24(28)32-18-10-4-2-5-11-18)16-21(25(29)33-19-12-6-3-7-13-19)23(27)20-14-8-9-15-22(20)26(30)31/h2-15,21,23,27H,1,16H2
InChIKeyXLYZWFXCBDYQCG-UHFFFAOYSA-N
XLogP4.40
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate?
The IUPAC name of diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate (CID 15524894) is diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate.
What is the SMILES notation for diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate?
The canonical SMILES for diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate is C=C(CC(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-])C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate?
The InChIKey is XLYZWFXCBDYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-17(24(28)32-18-10-4-2-5-11-18)16-21(25(29)33-19-12-6-3-7-13-19)23(27)20-14-8-9-15-22(20)26(30)31/h2-15,21,23,27H,1,16H2.
What are the key properties of diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate?
diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate has a molecular weight of 447.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate is sourced from PubChem (CID 15524894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).