4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid

C18H19NO5 — CID 18328399

IUPAC4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO5/c1-3-12(2)11-24-17-9-8-15(10-16(17)19(22)23)13-4-6-14(7-5-13)18(20)21/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyWMPHXZZMFFTULL-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.38
Rot. Bonds7

About 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid

4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid (PubChem CID 18328399) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
PubChem CID18328399
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO5/c1-3-12(2)11-24-17-9-8-15(10-16(17)19(22)23)13-4-6-14(7-5-13)18(20)21/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyWMPHXZZMFFTULL-UHFFFAOYSA-N
XLogP4.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
CID 57323002
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid
CID 101104004
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid?
The IUPAC name of 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid (CID 18328399) is 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid is CCC(C)COc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid?
The InChIKey is WMPHXZZMFFTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-12(2)11-24-17-9-8-15(10-16(17)19(22)23)13-4-6-14(7-5-13)18(20)21/h4-10,12H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid?
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid is sourced from PubChem (CID 18328399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).