[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate

C42H54N2O4 — CID 118371828

IUPAC[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(C)cc3)ccc2-c2ccc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/C)cc21
InChIInChI=1S/C42H54N2O4/c1-8-10-12-14-24-42(25-15-13-11-9-2)38-27-34(40(43-7)26-30(4)44(31(5)45)48-32(6)46)20-22-36(38)37-23-21-35(28-39(37)42)41(47)33-18-16-29(3)17-19-33/h16-23,27-28,30H,8-15,24-26H2,1-7H3/b43-40+
InChIKeyPSUBRXDJZFYHFI-WDHDNBHHSA-N
MW650.90 g/mol
LogP9.96
Rot. Bonds16

About [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate

[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate (PubChem CID 118371828) has the molecular formula C42H54N2O4 and a molecular weight of 650.90 g/mol. Its IUPAC name is [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate.

Molecular Properties

Compound Name[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate
PubChem CID118371828
Molecular FormulaC42H54N2O4
Molecular Weight650.90 g/mol
Exact Mass650.41
IUPAC Name[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(C)cc3)ccc2-c2ccc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/C)cc21
InChIInChI=1S/C42H54N2O4/c1-8-10-12-14-24-42(25-15-13-11-9-2)38-27-34(40(43-7)26-30(4)44(31(5)45)48-32(6)46)20-22-36(38)37-23-21-35(28-39(37)42)41(47)33-18-16-29(3)17-19-33/h16-23,27-28,30H,8-15,24-26H2,1-7H3/b43-40+
InChIKeyPSUBRXDJZFYHFI-WDHDNBHHSA-N
XLogP9.96
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753
4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
CID 162693481
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263
methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
CID 177399730
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
bis[3,5-bis(3-phenylphenyl)phenyl]methanone;[2',7'-bis(2,5-dimethylphenyl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone;(9,9-dioctylfluoren-2-yl)-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 158642524

Frequently Asked Questions

What is the IUPAC name of [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate?
The IUPAC name of [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate (CID 118371828) is [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate.
What is the SMILES notation for [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate?
The canonical SMILES for [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate is CCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(C)cc3)ccc2-c2ccc(/C(CC(C)N(OC(C)=O)C(C)=O)=N/C)cc21.
What is the InChIKey of [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate?
The InChIKey is PSUBRXDJZFYHFI-WDHDNBHHSA-N. The full InChI is InChI=1S/C42H54N2O4/c1-8-10-12-14-24-42(25-15-13-11-9-2)38-27-34(40(43-7)26-30(4)44(31(5)45)48-32(6)46)20-22-36(38)37-23-21-35(28-39(37)42)41(47)33-18-16-29(3)17-19-33/h16-23,27-28,30H,8-15,24-26H2,1-7H3/b43-40+.
What are the key properties of [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate?
[acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate has a molecular weight of 650.90 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[4-[9,9-dihexyl-7-(4-methylbenzoyl)fluoren-2-yl]-4-methyliminobutan-2-yl]amino] acetate is sourced from PubChem (CID 118371828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).