2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate

C36H42N2O4 — CID 153378262

IUPAC2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=c1\cccc2cc3/c(=C(\C#N)C(=O)OCC(CC)CCCC)cccc3cc12
InChIInChI=1S/C36H42N2O4/c1-5-9-13-25(7-3)23-41-35(39)33(21-37)29-17-11-15-27-20-32-28(19-31(27)29)16-12-18-30(32)34(22-38)36(40)42-24-26(8-4)14-10-6-2/h11-12,15-20,25-26H,5-10,13-14,23-24H2,1-4H3/b33-29+,34-30+
InChIKeyFTJCRQDPEUEIBJ-BNRZXNFUSA-N
MW566.74 g/mol
LogP6.86
Rot. Bonds14

About 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate

2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate (PubChem CID 153378262) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate.

Molecular Properties

Compound Name2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
PubChem CID153378262
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=c1\cccc2cc3/c(=C(\C#N)C(=O)OCC(CC)CCCC)cccc3cc12
InChIInChI=1S/C36H42N2O4/c1-5-9-13-25(7-3)23-41-35(39)33(21-37)29-17-11-15-27-20-32-28(19-31(27)29)16-12-18-30(32)34(22-38)36(40)42-24-26(8-4)14-10-6-2/h11-12,15-20,25-26H,5-10,13-14,23-24H2,1-4H3/b33-29+,34-30+
InChIKeyFTJCRQDPEUEIBJ-BNRZXNFUSA-N
XLogP6.86
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate?
The IUPAC name of 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate (CID 153378262) is 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate.
What is the SMILES notation for 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate?
The canonical SMILES for 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate is CCCCC(CC)COC(=O)/C(C#N)=c1\cccc2cc3/c(=C(\C#N)C(=O)OCC(CC)CCCC)cccc3cc12.
What is the InChIKey of 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate?
The InChIKey is FTJCRQDPEUEIBJ-BNRZXNFUSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-5-9-13-25(7-3)23-41-35(39)33(21-37)29-17-11-15-27-20-32-28(19-31(27)29)16-12-18-30(32)34(22-38)36(40)42-24-26(8-4)14-10-6-2/h11-12,15-20,25-26H,5-10,13-14,23-24H2,1-4H3/b33-29+,34-30+.
What are the key properties of 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate?
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate has a molecular weight of 566.74 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate is sourced from PubChem (CID 153378262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).