methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate

C17H15NO6 — CID 44514245

IUPACmethyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-24-17(21)15(10-11-2-8-14(19)9-3-11)16(20)12-4-6-13(7-5-12)18(22)23/h2-9,15,19H,10H2,1H3
InChIKeyDRWXISIDEJREGW-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate

methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate (PubChem CID 44514245) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate
PubChem CID44514245
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-24-17(21)15(10-11-2-8-14(19)9-3-11)16(20)12-4-6-13(7-5-12)18(22)23/h2-9,15,19H,10H2,1H3
InChIKeyDRWXISIDEJREGW-UHFFFAOYSA-N
XLogP2.52
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate (CID 44514245) is methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate is COC(=O)C(Cc1ccc(O)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate?
The InChIKey is DRWXISIDEJREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-24-17(21)15(10-11-2-8-14(19)9-3-11)16(20)12-4-6-13(7-5-12)18(22)23/h2-9,15,19H,10H2,1H3.
What are the key properties of methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate?
methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate has a molecular weight of 329.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 44514245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).