5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine

C30H30N2O5 — CID 173465073

IUPAC5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine
SMILESCCCCOc1ccc(-c2ccc(OO/C=C/c3ccc(OOc4cc(N)cc(N)c4)cc3)cc2)cc1
InChIInChI=1S/C30H30N2O5/c1-2-3-17-33-27-12-6-23(7-13-27)24-8-14-28(15-9-24)35-34-18-16-22-4-10-29(11-5-22)36-37-30-20-25(31)19-26(32)21-30/h4-16,18-21H,2-3,17,31-32H2,1H3/b18-16+
InChIKeyNHYZOVNQSXSUFT-FBMGVBCBSA-N
MW498.58 g/mol
LogP7.05
Rot. Bonds12

About 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine

5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine (PubChem CID 173465073) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine.

Molecular Properties

Compound Name5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine
PubChem CID173465073
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine
SMILESCCCCOc1ccc(-c2ccc(OO/C=C/c3ccc(OOc4cc(N)cc(N)c4)cc3)cc2)cc1
InChIInChI=1S/C30H30N2O5/c1-2-3-17-33-27-12-6-23(7-13-27)24-8-14-28(15-9-24)35-34-18-16-22-4-10-29(11-5-22)36-37-30-20-25(31)19-26(32)21-30/h4-16,18-21H,2-3,17,31-32H2,1H3/b18-16+
InChIKeyNHYZOVNQSXSUFT-FBMGVBCBSA-N
XLogP7.05
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
3-butoxy-5-methylaniline
CID 112648427
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine?
The IUPAC name of 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine (CID 173465073) is 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine.
What is the SMILES notation for 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine?
The canonical SMILES for 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine is CCCCOc1ccc(-c2ccc(OO/C=C/c3ccc(OOc4cc(N)cc(N)c4)cc3)cc2)cc1.
What is the InChIKey of 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine?
The InChIKey is NHYZOVNQSXSUFT-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-2-3-17-33-27-12-6-23(7-13-27)24-8-14-28(15-9-24)35-34-18-16-22-4-10-29(11-5-22)36-37-30-20-25(31)19-26(32)21-30/h4-16,18-21H,2-3,17,31-32H2,1H3/b18-16+.
What are the key properties of 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine?
5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine has a molecular weight of 498.58 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine is sourced from PubChem (CID 173465073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).