[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate

C22H17NO7 — CID 17151457

IUPAC[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17NO7/c24-21(29-14-13-28-19-7-2-1-3-8-19)16-9-11-20(12-10-16)30-22(25)17-5-4-6-18(15-17)23(26)27/h1-12,15H,13-14H2
InChIKeyFAPRQKICARCKEO-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.05
Rot. Bonds8

About [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate

[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate (PubChem CID 17151457) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
PubChem CID17151457
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17NO7/c24-21(29-14-13-28-19-7-2-1-3-8-19)16-9-11-20(12-10-16)30-22(25)17-5-4-6-18(15-17)23(26)27/h1-12,15H,13-14H2
InChIKeyFAPRQKICARCKEO-UHFFFAOYSA-N
XLogP4.05
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate (CID 17151457) is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate is O=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate?
The InChIKey is FAPRQKICARCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO7/c24-21(29-14-13-28-19-7-2-1-3-8-19)16-9-11-20(12-10-16)30-22(25)17-5-4-6-18(15-17)23(26)27/h1-12,15H,13-14H2.
What are the key properties of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate?
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate has a molecular weight of 407.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 17151457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).