[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate

C28H42N2O4 — CID 14250889

IUPAC[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)nn2)cc1
InChIInChI=1S/C28H42N2O4/c1-4-6-7-8-9-10-11-12-13-14-21-32-25-17-15-24(16-18-25)28(31)34-27-20-19-26(29-30-27)33-22-23(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3/t23-/m0/s1
InChIKeyNVKOYNZBASRMDH-QHCPKHFHSA-N
MW470.65 g/mol
LogP7.42
Rot. Bonds18

About [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate

[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate (PubChem CID 14250889) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
PubChem CID14250889
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)nn2)cc1
InChIInChI=1S/C28H42N2O4/c1-4-6-7-8-9-10-11-12-13-14-21-32-25-17-15-24(16-18-25)28(31)34-27-20-19-26(29-30-27)33-22-23(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3/t23-/m0/s1
InChIKeyNVKOYNZBASRMDH-QHCPKHFHSA-N
XLogP7.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.42
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

3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
CID 102210952
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate?
The IUPAC name of [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate (CID 14250889) is [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate.
What is the SMILES notation for [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate?
The canonical SMILES for [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)nn2)cc1.
What is the InChIKey of [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate?
The InChIKey is NVKOYNZBASRMDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-4-6-7-8-9-10-11-12-13-14-21-32-25-17-15-24(16-18-25)28(31)34-27-20-19-26(29-30-27)33-22-23(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3/t23-/m0/s1.
What are the key properties of [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate?
[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate has a molecular weight of 470.65 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate is sourced from PubChem (CID 14250889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).