[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate

C44H48FNO4 — CID 118349109

IUPAC[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)/C(=N\OC(C)=O)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C44H48FNO4/c1-6-8-10-12-24-44(25-13-11-9-7-2)39-27-33(42(48)32-16-20-35(45)21-17-32)18-22-36(39)37-23-19-34(28-40(37)44)43(49)41(46-50-31(5)47)38-26-29(3)14-15-30(38)4/h14-23,26-28H,6-13,24-25H2,1-5H3/b46-41-
InChIKeyYYTARQGMTKGHHZ-CUYMMVOQSA-N
MW673.87 g/mol
LogP11.03
Rot. Bonds16

About [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate

[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate (PubChem CID 118349109) has the molecular formula C44H48FNO4 and a molecular weight of 673.87 g/mol. Its IUPAC name is [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate
PubChem CID118349109
Molecular FormulaC44H48FNO4
Molecular Weight673.87 g/mol
Exact Mass673.36
IUPAC Name[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)/C(=N\OC(C)=O)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C44H48FNO4/c1-6-8-10-12-24-44(25-13-11-9-7-2)39-27-33(42(48)32-16-20-35(45)21-17-32)18-22-36(39)37-23-19-34(28-40(37)44)43(49)41(46-50-31(5)47)38-26-29(3)14-15-30(38)4/h14-23,26-28H,6-13,24-25H2,1-5H3/b46-41-
InChIKeyYYTARQGMTKGHHZ-CUYMMVOQSA-N
XLogP11.03
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate?
The IUPAC name of [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate (CID 118349109) is [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate is CCCCCCC1(CCCCCC)c2cc(C(=O)/C(=N\OC(C)=O)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate?
The InChIKey is YYTARQGMTKGHHZ-CUYMMVOQSA-N. The full InChI is InChI=1S/C44H48FNO4/c1-6-8-10-12-24-44(25-13-11-9-7-2)39-27-33(42(48)32-16-20-35(45)21-17-32)18-22-36(39)37-23-19-34(28-40(37)44)43(49)41(46-50-31(5)47)38-26-29(3)14-15-30(38)4/h14-23,26-28H,6-13,24-25H2,1-5H3/b46-41-.
What are the key properties of [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate?
[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate has a molecular weight of 673.87 g/mol, XLogP of 11.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 118349109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).