1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene

C22H29NO3 — CID 21495716

IUPAC1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene
SMILESCCCCc1ccc(C(c2ccc(OCC)cc2)C(CC)[N+](=O)[O-])cc1
InChIInChI=1S/C22H29NO3/c1-4-7-8-17-9-11-18(12-10-17)22(21(5-2)23(24)25)19-13-15-20(16-14-19)26-6-3/h9-16,21-22H,4-8H2,1-3H3
InChIKeyHGKQUMLZRUXMHP-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.62
Rot. Bonds10

About 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene

1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene (PubChem CID 21495716) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene
PubChem CID21495716
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene
SMILESCCCCc1ccc(C(c2ccc(OCC)cc2)C(CC)[N+](=O)[O-])cc1
InChIInChI=1S/C22H29NO3/c1-4-7-8-17-9-11-18(12-10-17)22(21(5-2)23(24)25)19-13-15-20(16-14-19)26-6-3/h9-16,21-22H,4-8H2,1-3H3
InChIKeyHGKQUMLZRUXMHP-UHFFFAOYSA-N
XLogP5.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-butylphenyl)-(4-ethoxyphenyl)imino-oxidoazanium
CID 21449610
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
4-(4-ethoxyphenyl)butane-1-thiol
CID 94681692
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
CID 86056798
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-(4-ethoxyphenyl)heptan-4-amine
CID 83932178
2-[4-[2-(4-butylphenyl)ethyl]phenyl]-5-ethoxypyridine
CID 19841825

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene?
The IUPAC name of 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene (CID 21495716) is 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene.
What is the SMILES notation for 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene?
The canonical SMILES for 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene is CCCCc1ccc(C(c2ccc(OCC)cc2)C(CC)[N+](=O)[O-])cc1.
What is the InChIKey of 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene?
The InChIKey is HGKQUMLZRUXMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-7-8-17-9-11-18(12-10-17)22(21(5-2)23(24)25)19-13-15-20(16-14-19)26-6-3/h9-16,21-22H,4-8H2,1-3H3.
What are the key properties of 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene?
1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene has a molecular weight of 355.48 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene is sourced from PubChem (CID 21495716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).