[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate

C27H31Cl2NO5 — CID 139790238

IUPAC[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H31Cl2NO5/c1-18(2)8-6-9-19(3)14-25(32)34-16-21(31)17-35-26(33)15-20-10-4-5-13-24(20)30-27-22(28)11-7-12-23(27)29/h4-5,7-8,10-14,21,30-31H,6,9,15-17H2,1-3H3/b19-14+
InChIKeyAWLXEMNTNZXDHA-XMHGGMMESA-N
MW520.45 g/mol
LogP6.42
Rot. Bonds12

About [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate

[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 139790238) has the molecular formula C27H31Cl2NO5 and a molecular weight of 520.45 g/mol. Its IUPAC name is [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID139790238
Molecular FormulaC27H31Cl2NO5
Molecular Weight520.45 g/mol
Exact Mass519.16
IUPAC Name[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H31Cl2NO5/c1-18(2)8-6-9-19(3)14-25(32)34-16-21(31)17-35-26(33)15-20-10-4-5-13-24(20)30-27-22(28)11-7-12-23(27)29/h4-5,7-8,10-14,21,30-31H,6,9,15-17H2,1-3H3/b19-14+
InChIKeyAWLXEMNTNZXDHA-XMHGGMMESA-N
XLogP6.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate (CID 139790238) is [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is AWLXEMNTNZXDHA-XMHGGMMESA-N. The full InChI is InChI=1S/C27H31Cl2NO5/c1-18(2)8-6-9-19(3)14-25(32)34-16-21(31)17-35-26(33)15-20-10-4-5-13-24(20)30-27-22(28)11-7-12-23(27)29/h4-5,7-8,10-14,21,30-31H,6,9,15-17H2,1-3H3/b19-14+.
What are the key properties of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate?
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 520.45 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 139790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).