2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate

C32H23F3N2O4 — CID 139235579

IUPAC2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate
SMILESCC(=O)OCCOCOc1nc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C32H23F3N2O4/c1-20(38)40-15-14-39-19-41-31-29(18-36)28(22-8-11-25(12-9-22)32(33,34)35)17-30(37-31)24-10-13-27-23(16-24)7-6-21-4-2-3-5-26(21)27/h2-13,16-17H,14-15,19H2,1H3
InChIKeySJEVDXVCROSPIB-UHFFFAOYSA-N
MW556.54 g/mol
LogP7.53
Rot. Bonds8

About 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate

2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate (PubChem CID 139235579) has the molecular formula C32H23F3N2O4 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate
PubChem CID139235579
Molecular FormulaC32H23F3N2O4
Molecular Weight556.54 g/mol
Exact Mass556.16
IUPAC Name2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate
SMILESCC(=O)OCCOCOc1nc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C32H23F3N2O4/c1-20(38)40-15-14-39-19-41-31-29(18-36)28(22-8-11-25(12-9-22)32(33,34)35)17-30(37-31)24-10-13-27-23(16-24)7-6-21-4-2-3-5-26(21)27/h2-13,16-17H,14-15,19H2,1H3
InChIKeySJEVDXVCROSPIB-UHFFFAOYSA-N
XLogP7.53
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate?
The IUPAC name of 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate (CID 139235579) is 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate.
What is the SMILES notation for 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate?
The canonical SMILES for 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate is CC(=O)OCCOCOc1nc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate?
The InChIKey is SJEVDXVCROSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O4/c1-20(38)40-15-14-39-19-41-31-29(18-36)28(22-8-11-25(12-9-22)32(33,34)35)17-30(37-31)24-10-13-27-23(16-24)7-6-21-4-2-3-5-26(21)27/h2-13,16-17H,14-15,19H2,1H3.
What are the key properties of 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate?
2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate has a molecular weight of 556.54 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate is sourced from PubChem (CID 139235579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).