1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene

C24H32N2O4 — CID 90819626

IUPAC1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C(N=O)C(N=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-3-5-7-17-29-21-13-9-19(10-14-21)23(25-27)24(26-28)20-11-15-22(16-12-20)30-18-8-6-4-2/h9-16,23-24H,3-8,17-18H2,1-2H3
InChIKeyKNFXYFQCYDGSTH-UHFFFAOYSA-N
MW412.53 g/mol
LogP7.14
Rot. Bonds15

About 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene

1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene (PubChem CID 90819626) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene.

Molecular Properties

Compound Name1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene
PubChem CID90819626
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C(N=O)C(N=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-3-5-7-17-29-21-13-9-19(10-14-21)23(25-27)24(26-28)20-11-15-22(16-12-20)30-18-8-6-4-2/h9-16,23-24H,3-8,17-18H2,1-2H3
InChIKeyKNFXYFQCYDGSTH-UHFFFAOYSA-N
XLogP7.14
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
bis(4-octoxyphenyl)methanol
CID 139262063
1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
CID 101102634
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,2-bis(4-octoxyphenyl)ethane-1,2-dithiol
CID 101102640
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-(4-pentoxyphenyl)-N-propylpropan-1-amine
CID 43280171
[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
CID 140623564

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene?
The IUPAC name of 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene (CID 90819626) is 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene.
What is the SMILES notation for 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene?
The canonical SMILES for 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene is CCCCCOc1ccc(C(N=O)C(N=O)c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene?
The InChIKey is KNFXYFQCYDGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-5-7-17-29-21-13-9-19(10-14-21)23(25-27)24(26-28)20-11-15-22(16-12-20)30-18-8-6-4-2/h9-16,23-24H,3-8,17-18H2,1-2H3.
What are the key properties of 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene?
1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene has a molecular weight of 412.53 g/mol, XLogP of 7.14, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene is sourced from PubChem (CID 90819626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).