(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate

C21H17NO5 — CID 8908474

IUPAC(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO5/c1-26-18-13-12-17(22(24)25)14-19(18)27-21(23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3
InChIKeyRWNCOAACXDDPHO-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.34
Rot. Bonds6

About (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate

(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate (PubChem CID 8908474) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
PubChem CID8908474
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO5/c1-26-18-13-12-17(22(24)25)14-19(18)27-21(23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3
InChIKeyRWNCOAACXDDPHO-UHFFFAOYSA-N
XLogP4.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
(2R)-2-(2-methoxy-5-nitrophenoxy)-N,N-dimethyl-2-phenylacetamide
CID 8639611
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
aniline;2-methoxy-4-nitroaniline
CID 154966148
2-(2-methoxy-5-nitrophenoxy)-N-(1-phenylbutyl)acetamide
CID 51184403

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate (CID 8908474) is (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate is COc1ccc([N+](=O)[O-])cc1OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate?
The InChIKey is RWNCOAACXDDPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-26-18-13-12-17(22(24)25)14-19(18)27-21(23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate?
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate has a molecular weight of 363.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 2,2-diphenylacetate is sourced from PubChem (CID 8908474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).