[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate

C27H40N2O8 — CID 70587336

IUPAC[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate
SMILESCCCCOCCOC(=O)OC1=NNC(C)=C(OC(=O)OCCOCCCC)C1c1cccc(CC)c1
InChIInChI=1S/C27H40N2O8/c1-5-8-13-32-15-17-34-26(30)36-24-20(4)28-29-25(23(24)22-12-10-11-21(7-3)19-22)37-27(31)35-18-16-33-14-9-6-2/h10-12,19,23,28H,5-9,13-18H2,1-4H3
InChIKeyGXYLUNAZSBRXAT-UHFFFAOYSA-N
MW520.62 g/mol
LogP5.42
Rot. Bonds15

About [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate

[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate (PubChem CID 70587336) has the molecular formula C27H40N2O8 and a molecular weight of 520.62 g/mol. Its IUPAC name is [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate.

Molecular Properties

Compound Name[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate
PubChem CID70587336
Molecular FormulaC27H40N2O8
Molecular Weight520.62 g/mol
Exact Mass520.28
IUPAC Name[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate
SMILESCCCCOCCOC(=O)OC1=NNC(C)=C(OC(=O)OCCOCCCC)C1c1cccc(CC)c1
InChIInChI=1S/C27H40N2O8/c1-5-8-13-32-15-17-34-26(30)36-24-20(4)28-29-25(23(24)22-12-10-11-21(7-3)19-22)37-27(31)35-18-16-33-14-9-6-2/h10-12,19,23,28H,5-9,13-18H2,1-4H3
InChIKeyGXYLUNAZSBRXAT-UHFFFAOYSA-N
XLogP5.42
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate?
The IUPAC name of [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate (CID 70587336) is [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate.
What is the SMILES notation for [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate?
The canonical SMILES for [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate is CCCCOCCOC(=O)OC1=NNC(C)=C(OC(=O)OCCOCCCC)C1c1cccc(CC)c1.
What is the InChIKey of [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate?
The InChIKey is GXYLUNAZSBRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O8/c1-5-8-13-32-15-17-34-26(30)36-24-20(4)28-29-25(23(24)22-12-10-11-21(7-3)19-22)37-27(31)35-18-16-33-14-9-6-2/h10-12,19,23,28H,5-9,13-18H2,1-4H3.
What are the key properties of [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate?
[3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate has a molecular weight of 520.62 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-butoxyethoxycarbonyloxy)-4-(3-ethylphenyl)-6-methyl-1,4-dihydropyridazin-5-yl] 2-butoxyethyl carbonate is sourced from PubChem (CID 70587336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).