decyl 3,8-difluoroanthracene-1-carboxylate

C25H28F2O2 — CID 19787059

IUPACdecyl 3,8-difluoroanthracene-1-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(F)cc2cc3cccc(F)c3cc12
InChIInChI=1S/C25H28F2O2/c1-2-3-4-5-6-7-8-9-13-29-25(28)23-16-20(26)15-19-14-18-11-10-12-24(27)22(18)17-21(19)23/h10-12,14-17H,2-9,13H2,1H3
InChIKeyQIFMGWWBKWBXFW-UHFFFAOYSA-N
MW398.49 g/mol
LogP7.57
Rot. Bonds10

About decyl 3,8-difluoroanthracene-1-carboxylate

decyl 3,8-difluoroanthracene-1-carboxylate (PubChem CID 19787059) has the molecular formula C25H28F2O2 and a molecular weight of 398.49 g/mol. Its IUPAC name is decyl 3,8-difluoroanthracene-1-carboxylate.

Molecular Properties

Compound Namedecyl 3,8-difluoroanthracene-1-carboxylate
PubChem CID19787059
Molecular FormulaC25H28F2O2
Molecular Weight398.49 g/mol
Exact Mass398.21
IUPAC Namedecyl 3,8-difluoroanthracene-1-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(F)cc2cc3cccc(F)c3cc12
InChIInChI=1S/C25H28F2O2/c1-2-3-4-5-6-7-8-9-13-29-25(28)23-16-20(26)15-19-14-18-11-10-12-24(27)22(18)17-21(19)23/h10-12,14-17H,2-9,13H2,1H3
InChIKeyQIFMGWWBKWBXFW-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,5-difluorobenzoate
CID 91723296
tridecyl 2-fluorobenzoate
CID 579690
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
icosyl 2,4-difluorobenzoate
CID 91723271
hexyl 2-amino-5-fluorobenzoate
CID 63447240
2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 174794063
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
heptadecyl 3-fluorobenzoate
CID 588123
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of decyl 3,8-difluoroanthracene-1-carboxylate?
The IUPAC name of decyl 3,8-difluoroanthracene-1-carboxylate (CID 19787059) is decyl 3,8-difluoroanthracene-1-carboxylate.
What is the SMILES notation for decyl 3,8-difluoroanthracene-1-carboxylate?
The canonical SMILES for decyl 3,8-difluoroanthracene-1-carboxylate is CCCCCCCCCCOC(=O)c1cc(F)cc2cc3cccc(F)c3cc12.
What is the InChIKey of decyl 3,8-difluoroanthracene-1-carboxylate?
The InChIKey is QIFMGWWBKWBXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O2/c1-2-3-4-5-6-7-8-9-13-29-25(28)23-16-20(26)15-19-14-18-11-10-12-24(27)22(18)17-21(19)23/h10-12,14-17H,2-9,13H2,1H3.
What are the key properties of decyl 3,8-difluoroanthracene-1-carboxylate?
decyl 3,8-difluoroanthracene-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3,8-difluoroanthracene-1-carboxylate is sourced from PubChem (CID 19787059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).