(3-nitrophenyl) 2-benzhydryloxyacetate

C21H17NO5 — CID 19020264

IUPAC(3-nitrophenyl) 2-benzhydryloxyacetate
SMILESO=C(COC(c1ccccc1)c1ccccc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17NO5/c23-20(27-19-13-7-12-18(14-19)22(24)25)15-26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2
InChIKeyIMLOASVTJBLPEA-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.31
Rot. Bonds7

About (3-nitrophenyl) 2-benzhydryloxyacetate

(3-nitrophenyl) 2-benzhydryloxyacetate (PubChem CID 19020264) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3-nitrophenyl) 2-benzhydryloxyacetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-benzhydryloxyacetate
PubChem CID19020264
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(3-nitrophenyl) 2-benzhydryloxyacetate
SMILESO=C(COC(c1ccccc1)c1ccccc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17NO5/c23-20(27-19-13-7-12-18(14-19)22(24)25)15-26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2
InChIKeyIMLOASVTJBLPEA-UHFFFAOYSA-N
XLogP4.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.31
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

bis(3-nitrophenyl) hexanedioate
CID 139641795
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene
CID 118355566
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
(3-nitrophenyl) N-ethylcarbamate
CID 57143264

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-benzhydryloxyacetate?
The IUPAC name of (3-nitrophenyl) 2-benzhydryloxyacetate (CID 19020264) is (3-nitrophenyl) 2-benzhydryloxyacetate.
What is the SMILES notation for (3-nitrophenyl) 2-benzhydryloxyacetate?
The canonical SMILES for (3-nitrophenyl) 2-benzhydryloxyacetate is O=C(COC(c1ccccc1)c1ccccc1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 2-benzhydryloxyacetate?
The InChIKey is IMLOASVTJBLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c23-20(27-19-13-7-12-18(14-19)22(24)25)15-26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2.
What are the key properties of (3-nitrophenyl) 2-benzhydryloxyacetate?
(3-nitrophenyl) 2-benzhydryloxyacetate has a molecular weight of 363.37 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-benzhydryloxyacetate is sourced from PubChem (CID 19020264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).