[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate

C30H34F3NO3 — CID 129193005

IUPAC[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)cc21
InChIInChI=1S/C30H34F3NO3/c1-3-15-29(16-17-30(31,32)33)25-12-8-7-11-23(25)24-14-13-22(19-26(24)29)28(36)27(34-37-20(2)35)18-21-9-5-4-6-10-21/h7-8,11-14,19,21H,3-6,9-10,15-18H2,1-2H3/b34-27+
InChIKeyOQEHWHJSTCWUPS-DNGXXSEMSA-N
MW513.60 g/mol
LogP8.17
Rot. Bonds9

About [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate

[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate (PubChem CID 129193005) has the molecular formula C30H34F3NO3 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate
PubChem CID129193005
Molecular FormulaC30H34F3NO3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)cc21
InChIInChI=1S/C30H34F3NO3/c1-3-15-29(16-17-30(31,32)33)25-12-8-7-11-23(25)24-14-13-22(19-26(24)29)28(36)27(34-37-20(2)35)18-21-9-5-4-6-10-21/h7-8,11-14,19,21H,3-6,9-10,15-18H2,1-2H3/b34-27+
InChIKeyOQEHWHJSTCWUPS-DNGXXSEMSA-N
XLogP8.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate (CID 129193005) is [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate is CCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)cc21.
What is the InChIKey of [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate?
The InChIKey is OQEHWHJSTCWUPS-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H34F3NO3/c1-3-15-29(16-17-30(31,32)33)25-12-8-7-11-23(25)24-14-13-22(19-26(24)29)28(36)27(34-37-20(2)35)18-21-9-5-4-6-10-21/h7-8,11-14,19,21H,3-6,9-10,15-18H2,1-2H3/b34-27+.
What are the key properties of [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate?
[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate has a molecular weight of 513.60 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate is sourced from PubChem (CID 129193005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).