7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate

C40H54F3NO3 — CID 139802632

IUPAC7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C40H54F3NO3/c1-3-4-5-6-7-8-9-10-12-15-18-33-19-21-35(22-20-33)38-28-27-37(31-44-38)34-23-25-36(26-24-34)39(45)47-30-17-14-11-13-16-29-46-32(2)40(41,42)43/h19-28,31-32H,3-18,29-30H2,1-2H3
InChIKeySCHZSPPUMIQEBT-UHFFFAOYSA-N
MW653.87 g/mol
LogP11.95
Rot. Bonds23

About 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate

7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate (PubChem CID 139802632) has the molecular formula C40H54F3NO3 and a molecular weight of 653.87 g/mol. Its IUPAC name is 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
PubChem CID139802632
Molecular FormulaC40H54F3NO3
Molecular Weight653.87 g/mol
Exact Mass653.41
IUPAC Name7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C40H54F3NO3/c1-3-4-5-6-7-8-9-10-12-15-18-33-19-21-35(22-20-33)38-28-27-37(31-44-38)34-23-25-36(26-24-34)39(45)47-30-17-14-11-13-16-29-46-32(2)40(41,42)43/h19-28,31-32H,3-18,29-30H2,1-2H3
InChIKeySCHZSPPUMIQEBT-UHFFFAOYSA-N
XLogP11.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 511.95
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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Related Compounds

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470

Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate (CID 139802632) is 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate is CCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate?
The InChIKey is SCHZSPPUMIQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F3NO3/c1-3-4-5-6-7-8-9-10-12-15-18-33-19-21-35(22-20-33)38-28-27-37(31-44-38)34-23-25-36(26-24-34)39(45)47-30-17-14-11-13-16-29-46-32(2)40(41,42)43/h19-28,31-32H,3-18,29-30H2,1-2H3.
What are the key properties of 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate?
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate has a molecular weight of 653.87 g/mol, XLogP of 11.95, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 139802632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).