3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine

C34H52N2O4 — CID 102587382

IUPAC3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine
SMILESCCCCN1COc2ccc(OCCCCCCCCCCOc3ccc4c(c3)CN(CCCC)CO4)cc2C1
InChIInChI=1S/C34H52N2O4/c1-3-5-19-35-25-29-23-31(15-17-33(29)39-27-35)37-21-13-11-9-7-8-10-12-14-22-38-32-16-18-34-30(24-32)26-36(28-40-34)20-6-4-2/h15-18,23-24H,3-14,19-22,25-28H2,1-2H3
InChIKeyUEZJXGLTEOBOHH-UHFFFAOYSA-N
MW552.80 g/mol
LogP8.17
Rot. Bonds19

About 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine

3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine (PubChem CID 102587382) has the molecular formula C34H52N2O4 and a molecular weight of 552.80 g/mol. Its IUPAC name is 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine
PubChem CID102587382
Molecular FormulaC34H52N2O4
Molecular Weight552.80 g/mol
Exact Mass552.39
IUPAC Name3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine
SMILESCCCCN1COc2ccc(OCCCCCCCCCCOc3ccc4c(c3)CN(CCCC)CO4)cc2C1
InChIInChI=1S/C34H52N2O4/c1-3-5-19-35-25-29-23-31(15-17-33(29)39-27-35)37-21-13-11-9-7-8-10-12-14-22-38-32-16-18-34-30(24-32)26-36(28-40-34)20-6-4-2/h15-18,23-24H,3-14,19-22,25-28H2,1-2H3
InChIKeyUEZJXGLTEOBOHH-UHFFFAOYSA-N
XLogP8.17
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 102194293
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CID 139547088
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CID 132600806
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CID 57023723
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CID 88721659
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
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CID 143490734
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine (CID 102587382) is 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine is CCCCN1COc2ccc(OCCCCCCCCCCOc3ccc4c(c3)CN(CCCC)CO4)cc2C1.
What is the InChIKey of 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is UEZJXGLTEOBOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4/c1-3-5-19-35-25-29-23-31(15-17-33(29)39-27-35)37-21-13-11-9-7-8-10-12-14-22-38-32-16-18-34-30(24-32)26-36(28-40-34)20-6-4-2/h15-18,23-24H,3-14,19-22,25-28H2,1-2H3.
What are the key properties of 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine?
3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 552.80 g/mol, XLogP of 8.17, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[10-[(3-butyl-2,4-dihydro-1,3-benzoxazin-6-yl)oxy]decoxy]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 102587382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).