(3-nitrophenyl) 4-hexoxybenzoate

C19H21NO5 — CID 23011425

IUPAC(3-nitrophenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO5/c1-2-3-4-5-13-24-17-11-9-15(10-12-17)19(21)25-18-8-6-7-16(14-18)20(22)23/h6-12,14H,2-5,13H2,1H3
InChIKeyOBRFTOJGXJUMLT-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.77
Rot. Bonds9

About (3-nitrophenyl) 4-hexoxybenzoate

(3-nitrophenyl) 4-hexoxybenzoate (PubChem CID 23011425) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3-nitrophenyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-hexoxybenzoate
PubChem CID23011425
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(3-nitrophenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO5/c1-2-3-4-5-13-24-17-11-9-15(10-12-17)19(21)25-18-8-6-7-16(14-18)20(22)23/h6-12,14H,2-5,13H2,1H3
InChIKeyOBRFTOJGXJUMLT-UHFFFAOYSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
CID 102308702
1-nitro-3-octoxybenzene
CID 3442932
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-hexoxybenzoate?
The IUPAC name of (3-nitrophenyl) 4-hexoxybenzoate (CID 23011425) is (3-nitrophenyl) 4-hexoxybenzoate.
What is the SMILES notation for (3-nitrophenyl) 4-hexoxybenzoate?
The canonical SMILES for (3-nitrophenyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl) 4-hexoxybenzoate?
The InChIKey is OBRFTOJGXJUMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-3-4-5-13-24-17-11-9-15(10-12-17)19(21)25-18-8-6-7-16(14-18)20(22)23/h6-12,14H,2-5,13H2,1H3.
What are the key properties of (3-nitrophenyl) 4-hexoxybenzoate?
(3-nitrophenyl) 4-hexoxybenzoate has a molecular weight of 343.38 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-hexoxybenzoate is sourced from PubChem (CID 23011425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).