ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

C26H28ClNO3 — CID 18987293

IUPACethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2Cl)n1
InChIInChI=1S/C26H28ClNO3/c1-3-30-26(29)19(2)11-9-10-16-31-25-18-21(20-12-5-4-6-13-20)17-24(28-25)22-14-7-8-15-23(22)27/h4-8,12-15,17-19H,3,9-11,16H2,1-2H3
InChIKeyDVNBUNYCDPZHMJ-UHFFFAOYSA-N
MW437.97 g/mol
LogP6.82
Rot. Bonds10

About ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (PubChem CID 18987293) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
PubChem CID18987293
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Nameethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2Cl)n1
InChIInChI=1S/C26H28ClNO3/c1-3-30-26(29)19(2)11-9-10-16-31-25-18-21(20-12-5-4-6-13-20)17-24(28-25)22-14-7-8-15-23(22)27/h4-8,12-15,17-19H,3,9-11,16H2,1-2H3
InChIKeyDVNBUNYCDPZHMJ-UHFFFAOYSA-N
XLogP6.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The IUPAC name of ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (CID 18987293) is ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.
What is the SMILES notation for ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The canonical SMILES for ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is CCOC(=O)C(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2Cl)n1.
What is the InChIKey of ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The InChIKey is DVNBUNYCDPZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-3-30-26(29)19(2)11-9-10-16-31-25-18-21(20-12-5-4-6-13-20)17-24(28-25)22-14-7-8-15-23(22)27/h4-8,12-15,17-19H,3,9-11,16H2,1-2H3.
What are the key properties of ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate has a molecular weight of 437.97 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[6-(2-chlorophenyl)-4-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is sourced from PubChem (CID 18987293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).