methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate

C34H32N2O12 — CID 161269575

IUPACmethyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-].COC(=O)C(O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO6.C17H15NO6/c2*1-23-17(20)16(19)9-13-7-8-14(10-15(13)18(21)22)24-11-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3;2-8,10H,9,11H2,1H3
InChIKeyVDQFGDPESIGPGQ-UHFFFAOYSA-N
MW660.63 g/mol
LogP4.71
Rot. Bonds14

About methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate

methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate (PubChem CID 161269575) has the molecular formula C34H32N2O12 and a molecular weight of 660.63 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
PubChem CID161269575
Molecular FormulaC34H32N2O12
Molecular Weight660.63 g/mol
Exact Mass660.20
IUPAC Namemethyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-].COC(=O)C(O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO6.C17H15NO6/c2*1-23-17(20)16(19)9-13-7-8-14(10-15(13)18(21)22)24-11-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3;2-8,10H,9,11H2,1H3
InChIKeyVDQFGDPESIGPGQ-UHFFFAOYSA-N
XLogP4.71
TPSA194.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
CID 11733815

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate?
The IUPAC name of methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate (CID 161269575) is methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate?
The canonical SMILES for methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-].COC(=O)C(O)Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate?
The InChIKey is VDQFGDPESIGPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6.C17H15NO6/c2*1-23-17(20)16(19)9-13-7-8-14(10-15(13)18(21)22)24-11-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3;2-8,10H,9,11H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate?
methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate has a molecular weight of 660.63 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 161269575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).