methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate

C18H19NO4 — CID 25216358

IUPACmethyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cc([N+](=O)[O-])ccc2C(C)C)c1
InChIInChI=1S/C18H19NO4/c1-12(2)17-8-7-16(19(21)22)11-15(17)10-13-5-4-6-14(9-13)18(20)23-3/h4-9,11-12H,10H2,1-3H3
InChIKeyRFQAOILMSUPSRO-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.10
Rot. Bonds5

About methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate

methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate (PubChem CID 25216358) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
PubChem CID25216358
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cc([N+](=O)[O-])ccc2C(C)C)c1
InChIInChI=1S/C18H19NO4/c1-12(2)17-8-7-16(19(21)22)11-15(17)10-13-5-4-6-14(9-13)18(20)23-3/h4-9,11-12H,10H2,1-3H3
InChIKeyRFQAOILMSUPSRO-UHFFFAOYSA-N
XLogP4.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.10
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'}

Analyze methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate 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 4-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
CID 25216100
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
1,3-dinitrobenzene;methyl benzoate
CID 174443884
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate?
The IUPAC name of methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate (CID 25216358) is methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate is COC(=O)c1cccc(Cc2cc([N+](=O)[O-])ccc2C(C)C)c1.
What is the InChIKey of methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate?
The InChIKey is RFQAOILMSUPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(2)17-8-7-16(19(21)22)11-15(17)10-13-5-4-6-14(9-13)18(20)23-3/h4-9,11-12H,10H2,1-3H3.
What are the key properties of methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate?
methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate is sourced from PubChem (CID 25216358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).