1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene

C24H25NO3 — CID 10022348

IUPAC1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCOc1ccc(C#CC#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H25NO3/c1-2-3-4-5-6-9-20-28-24-18-14-22(15-19-24)11-8-7-10-21-12-16-23(17-13-21)25(26)27/h12-19H,2-6,9,20H2,1H3
InChIKeyFBKVMZYIVSKIGJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.74
Rot. Bonds9

About 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene

1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene (PubChem CID 10022348) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
PubChem CID10022348
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCOc1ccc(C#CC#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H25NO3/c1-2-3-4-5-6-9-20-28-24-18-14-22(15-19-24)11-8-7-10-21-12-16-23(17-13-21)25(26)27/h12-19H,2-6,9,20H2,1H3
InChIKeyFBKVMZYIVSKIGJ-UHFFFAOYSA-N
XLogP5.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene (CID 10022348) is 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene is CCCCCCCCOc1ccc(C#CC#Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene?
The InChIKey is FBKVMZYIVSKIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-2-3-4-5-6-9-20-28-24-18-14-22(15-19-24)11-8-7-10-21-12-16-23(17-13-21)25(26)27/h12-19H,2-6,9,20H2,1H3.
What are the key properties of 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene?
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene has a molecular weight of 375.47 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 10022348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).