(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate

C27H21NO4 — CID 158531018

IUPAC(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
SMILESCc1cc([N+](=O)[O-])ccc1OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO4/c1-20-19-24(28(30)31)17-18-25(20)32-26(29)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3
InChIKeyGKZMSMBSDAAINB-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.84
Rot. Bonds6

About (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate

(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate (PubChem CID 158531018) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate.

Molecular Properties

Compound Name(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
PubChem CID158531018
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
SMILESCc1cc([N+](=O)[O-])ccc1OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO4/c1-20-19-24(28(30)31)17-18-25(20)32-26(29)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3
InChIKeyGKZMSMBSDAAINB-UHFFFAOYSA-N
XLogP5.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.84
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
2-methyl-4-nitro-1-phenylperoxybenzene
CID 150369813
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate?
The IUPAC name of (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate (CID 158531018) is (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate.
What is the SMILES notation for (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate?
The canonical SMILES for (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate is Cc1cc([N+](=O)[O-])ccc1OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate?
The InChIKey is GKZMSMBSDAAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-20-19-24(28(30)31)17-18-25(20)32-26(29)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3.
What are the key properties of (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate?
(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate has a molecular weight of 423.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate is sourced from PubChem (CID 158531018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).