[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate

C39H57NO8 — CID 176567569

IUPAC[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)ON(CC)C(O)COC(C)(CC)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCC(O)CC(C)(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C39H57NO8/c1-12-34(43)47-36(6,7)25-32(41)26-45-38(10,14-3)30-21-17-28(18-22-30)37(8,9)29-19-23-31(24-20-29)39(11,15-4)46-27-33(42)40(16-5)48-35(44)13-2/h12-13,17-24,32-33,41-42H,1-2,14-16,25-27H2,3-11H3
InChIKeySHRJSIPLYQGECE-UHFFFAOYSA-N
MW667.88 g/mol
LogP6.84
Rot. Bonds20

About [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate

[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate (PubChem CID 176567569) has the molecular formula C39H57NO8 and a molecular weight of 667.88 g/mol. Its IUPAC name is [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate
PubChem CID176567569
Molecular FormulaC39H57NO8
Molecular Weight667.88 g/mol
Exact Mass667.41
IUPAC Name[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)ON(CC)C(O)COC(C)(CC)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCC(O)CC(C)(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C39H57NO8/c1-12-34(43)47-36(6,7)25-32(41)26-45-38(10,14-3)30-21-17-28(18-22-30)37(8,9)29-19-23-31(24-20-29)39(11,15-4)46-27-33(42)40(16-5)48-35(44)13-2/h12-13,17-24,32-33,41-42H,1-2,14-16,25-27H2,3-11H3
InChIKeySHRJSIPLYQGECE-UHFFFAOYSA-N
XLogP6.84
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate?
The IUPAC name of [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate (CID 176567569) is [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate is C=CC(=O)ON(CC)C(O)COC(C)(CC)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCC(O)CC(C)(C)OC(=O)C=C)cc2)cc1.
What is the InChIKey of [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate?
The InChIKey is SHRJSIPLYQGECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57NO8/c1-12-34(43)47-36(6,7)25-32(41)26-45-38(10,14-3)30-21-17-28(18-22-30)37(8,9)29-19-23-31(24-20-29)39(11,15-4)46-27-33(42)40(16-5)48-35(44)13-2/h12-13,17-24,32-33,41-42H,1-2,14-16,25-27H2,3-11H3.
What are the key properties of [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate?
[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate has a molecular weight of 667.88 g/mol, XLogP of 6.84, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 176567569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).