(4-cyclohexylphenyl) 4-nitrobenzoate

C19H19NO4 — CID 806409

IUPAC(4-cyclohexylphenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccc(C2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO4/c21-19(16-6-10-17(11-7-16)20(22)23)24-18-12-8-15(9-13-18)14-4-2-1-3-5-14/h6-14H,1-5H2
InChIKeyQIYMQWKTLDQJEL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.86
Rot. Bonds4

About (4-cyclohexylphenyl) 4-nitrobenzoate

(4-cyclohexylphenyl) 4-nitrobenzoate (PubChem CID 806409) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 4-nitrobenzoate
PubChem CID806409
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4-cyclohexylphenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccc(C2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO4/c21-19(16-6-10-17(11-7-16)20(22)23)24-18-12-8-15(9-13-18)14-4-2-1-3-5-14/h6-14H,1-5H2
InChIKeyQIYMQWKTLDQJEL-UHFFFAOYSA-N
XLogP4.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7280907
(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280906
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 4-nitrobenzoate?
The IUPAC name of (4-cyclohexylphenyl) 4-nitrobenzoate (CID 806409) is (4-cyclohexylphenyl) 4-nitrobenzoate.
What is the SMILES notation for (4-cyclohexylphenyl) 4-nitrobenzoate?
The canonical SMILES for (4-cyclohexylphenyl) 4-nitrobenzoate is O=C(Oc1ccc(C2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-cyclohexylphenyl) 4-nitrobenzoate?
The InChIKey is QIYMQWKTLDQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-19(16-6-10-17(11-7-16)20(22)23)24-18-12-8-15(9-13-18)14-4-2-1-3-5-14/h6-14H,1-5H2.
What are the key properties of (4-cyclohexylphenyl) 4-nitrobenzoate?
(4-cyclohexylphenyl) 4-nitrobenzoate has a molecular weight of 325.36 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 4-nitrobenzoate is sourced from PubChem (CID 806409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).