3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide

C26H19Cl3F8N2O4 — CID 102093489

IUPAC3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19Cl3F8N2O4/c1-2-3-4-9-16(40)38-14-10-11-15(18-17(14)19(41)12-7-5-6-8-13(12)20(18)42)39-21(43)22(30,31)23(27,32)25(34,35)24(28,33)26(29,36)37/h5-8,10-11H,2-4,9H2,1H3,(H,38,40)(H,39,43)
InChIKeyPMKWZGGKHDSUMN-UHFFFAOYSA-N
MW681.79 g/mol
LogP7.83
Rot. Bonds11

About 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide

3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide (PubChem CID 102093489) has the molecular formula C26H19Cl3F8N2O4 and a molecular weight of 681.79 g/mol. Its IUPAC name is 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide.

Molecular Properties

Compound Name3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide
PubChem CID102093489
Molecular FormulaC26H19Cl3F8N2O4
Molecular Weight681.79 g/mol
Exact Mass680.03
IUPAC Name3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19Cl3F8N2O4/c1-2-3-4-9-16(40)38-14-10-11-15(18-17(14)19(41)12-7-5-6-8-13(12)20(18)42)39-21(43)22(30,31)23(27,32)25(34,35)24(28,33)26(29,36)37/h5-8,10-11H,2-4,9H2,1H3,(H,38,40)(H,39,43)
InChIKeyPMKWZGGKHDSUMN-UHFFFAOYSA-N
XLogP7.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 91745988
N-(2-fluorophenyl)hexanamide
CID 3481165
N-(2-chlorophenyl)hexanamide
CID 4644560
N-(2-chlorophenyl)octanamide
CID 2292983
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 89062106
N-(2-ethylphenyl)undecanamide
CID 5078439
N-(2-ethylphenyl)heptanamide
CID 4582103
12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
CID 70182552

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide?
The IUPAC name of 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide (CID 102093489) is 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide.
What is the SMILES notation for 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide?
The canonical SMILES for 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide is CCCCCC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide?
The InChIKey is PMKWZGGKHDSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3F8N2O4/c1-2-3-4-9-16(40)38-14-10-11-15(18-17(14)19(41)12-7-5-6-8-13(12)20(18)42)39-21(43)22(30,31)23(27,32)25(34,35)24(28,33)26(29,36)37/h5-8,10-11H,2-4,9H2,1H3,(H,38,40)(H,39,43).
What are the key properties of 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide?
3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide has a molecular weight of 681.79 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro-N-[4-(hexanoylamino)-9,10-dioxoanthracen-1-yl]hexanamide is sourced from PubChem (CID 102093489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).