1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene

C24H25NO4 — CID 71044568

IUPAC1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
SMILESCCCCOc1cc(OC)ccc1-c1cccc(-c2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C24H25NO4/c1-4-5-15-29-23-16-18(28-3)13-14-20(23)22-12-8-11-21(24(22)25(26)27)19-10-7-6-9-17(19)2/h6-14,16H,4-5,15H2,1-3H3
InChIKeyAUBHIOLVOKYXHG-UHFFFAOYSA-N
MW391.47 g/mol
LogP6.42
Rot. Bonds8

About 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene

1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene (PubChem CID 71044568) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
PubChem CID71044568
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
SMILESCCCCOc1cc(OC)ccc1-c1cccc(-c2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C24H25NO4/c1-4-5-15-29-23-16-18(28-3)13-14-20(23)22-12-8-11-21(24(22)25(26)27)19-10-7-6-9-17(19)2/h6-14,16H,4-5,15H2,1-3H3
InChIKeyAUBHIOLVOKYXHG-UHFFFAOYSA-N
XLogP6.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene?
The IUPAC name of 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene (CID 71044568) is 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene is CCCCOc1cc(OC)ccc1-c1cccc(-c2ccccc2C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene?
The InChIKey is AUBHIOLVOKYXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-5-15-29-23-16-18(28-3)13-14-20(23)22-12-8-11-21(24(22)25(26)27)19-10-7-6-9-17(19)2/h6-14,16H,4-5,15H2,1-3H3.
What are the key properties of 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene?
1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene has a molecular weight of 391.47 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene is sourced from PubChem (CID 71044568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).