[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate

C33H45NO2 — CID 145288770

IUPAC[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(/C(CCC3CCCCC3)=N/OC(=O)CC)cc21
InChIInChI=1S/C33H45NO2/c1-4-7-22-33(23-8-5-2)29-17-13-12-16-27(29)28-20-19-26(24-30(28)33)31(34-36-32(35)6-3)21-18-25-14-10-9-11-15-25/h12-13,16-17,19-20,24-25H,4-11,14-15,18,21-23H2,1-3H3/b34-31+
InChIKeyJROYQAZQTSIBOX-WUVHBKSUSA-N
MW487.73 g/mol
LogP9.35
Rot. Bonds12

About [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate

[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate (PubChem CID 145288770) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
PubChem CID145288770
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(/C(CCC3CCCCC3)=N/OC(=O)CC)cc21
InChIInChI=1S/C33H45NO2/c1-4-7-22-33(23-8-5-2)29-17-13-12-16-27(29)28-20-19-26(24-30(28)33)31(34-36-32(35)6-3)21-18-25-14-10-9-11-15-25/h12-13,16-17,19-20,24-25H,4-11,14-15,18,21-23H2,1-3H3/b34-31+
InChIKeyJROYQAZQTSIBOX-WUVHBKSUSA-N
XLogP9.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485317
2-cyclohexyl-1-(9,9-diethylfluoren-2-yl)ethanone
CID 142732979
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
2-bromo-1-(9,9-dibutylfluoren-2-yl)propan-1-one
CID 155647575
[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
CID 145280987
[(Z)-[1-[9,9-dibutyl-5-[4-[9-butyl-2-[(2Z)-2-hexanoyloxyiminopropanoyl]fluoren-9-yl]butyl]fluoren-2-yl]-1-oxopropan-2-ylidene]amino] heptanoate
CID 134185664
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate?
The IUPAC name of [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate (CID 145288770) is [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate.
What is the SMILES notation for [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate?
The canonical SMILES for [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate is CCCCC1(CCCC)c2ccccc2-c2ccc(/C(CCC3CCCCC3)=N/OC(=O)CC)cc21.
What is the InChIKey of [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate?
The InChIKey is JROYQAZQTSIBOX-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H45NO2/c1-4-7-22-33(23-8-5-2)29-17-13-12-16-27(29)28-20-19-26(24-30(28)33)31(34-36-32(35)6-3)21-18-25-14-10-9-11-15-25/h12-13,16-17,19-20,24-25H,4-11,14-15,18,21-23H2,1-3H3/b34-31+.
What are the key properties of [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate?
[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate has a molecular weight of 487.73 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate is sourced from PubChem (CID 145288770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).