4-phenylbutyl 2-hydroxy-5-nitrobenzoate

C17H17NO5 — CID 11723207

IUPAC4-phenylbutyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17NO5/c19-16-10-9-14(18(21)22)12-15(16)17(20)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2
InChIKeyALEAFCGDWVVAGH-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.48
Rot. Bonds7

About 4-phenylbutyl 2-hydroxy-5-nitrobenzoate

4-phenylbutyl 2-hydroxy-5-nitrobenzoate (PubChem CID 11723207) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-phenylbutyl 2-hydroxy-5-nitrobenzoate.

Molecular Properties

Compound Name4-phenylbutyl 2-hydroxy-5-nitrobenzoate
PubChem CID11723207
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name4-phenylbutyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17NO5/c19-16-10-9-14(18(21)22)12-15(16)17(20)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2
InChIKeyALEAFCGDWVVAGH-UHFFFAOYSA-N
XLogP3.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}

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Related Compounds

9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
CID 10405286
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
5-(4-nitrophenyl)pentyl acetate
CID 101451915
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 2-hydroxy-5-nitrobenzoate?
The IUPAC name of 4-phenylbutyl 2-hydroxy-5-nitrobenzoate (CID 11723207) is 4-phenylbutyl 2-hydroxy-5-nitrobenzoate.
What is the SMILES notation for 4-phenylbutyl 2-hydroxy-5-nitrobenzoate?
The canonical SMILES for 4-phenylbutyl 2-hydroxy-5-nitrobenzoate is O=C(OCCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-phenylbutyl 2-hydroxy-5-nitrobenzoate?
The InChIKey is ALEAFCGDWVVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-16-10-9-14(18(21)22)12-15(16)17(20)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2.
What are the key properties of 4-phenylbutyl 2-hydroxy-5-nitrobenzoate?
4-phenylbutyl 2-hydroxy-5-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 2-hydroxy-5-nitrobenzoate is sourced from PubChem (CID 11723207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).