(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate

C21H17NO6 — CID 23012126

IUPAC(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H17NO6/c23-21(28-19-11-9-17(10-12-19)22(24)25)16-5-4-8-20(15-16)27-14-13-26-18-6-2-1-3-7-18/h1-12,15H,13-14H2
InChIKeyMHQUGDAPYJEKOU-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.27
Rot. Bonds8

About (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate

(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate (PubChem CID 23012126) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
PubChem CID23012126
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H17NO6/c23-21(28-19-11-9-17(10-12-19)22(24)25)16-5-4-8-20(15-16)27-14-13-26-18-6-2-1-3-7-18/h1-12,15H,13-14H2
InChIKeyMHQUGDAPYJEKOU-UHFFFAOYSA-N
XLogP4.27
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
N'-[2-(4-nitrophenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134509
N-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]-phenylmethylidene]hydroxylamine
CID 71951323
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate?
The IUPAC name of (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate (CID 23012126) is (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate?
The InChIKey is MHQUGDAPYJEKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-21(28-19-11-9-17(10-12-19)22(24)25)16-5-4-8-20(15-16)27-14-13-26-18-6-2-1-3-7-18/h1-12,15H,13-14H2.
What are the key properties of (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate?
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate has a molecular weight of 379.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23012126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).