[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate

C35H44N2O4 — CID 122485317

IUPAC[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCCC1(CC)c2ccccc2-c2ccc(/C(C/C(C)=N/OC(=O)C3CCCCC3)=N/OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C35H44N2O4/c1-4-35(5-2)30-19-13-12-18-28(30)29-21-20-27(23-31(29)35)32(37-41-34(39)26-16-10-7-11-17-26)22-24(3)36-40-33(38)25-14-8-6-9-15-25/h12-13,18-21,23,25-26H,4-11,14-17,22H2,1-3H3/b36-24+,37-32+
InChIKeyRRMAORQGUJCJAF-CRWQLAHASA-N
MW556.75 g/mol
LogP8.49
Rot. Bonds9

About [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate

[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate (PubChem CID 122485317) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
PubChem CID122485317
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Name[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCCC1(CC)c2ccccc2-c2ccc(/C(C/C(C)=N/OC(=O)C3CCCCC3)=N/OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C35H44N2O4/c1-4-35(5-2)30-19-13-12-18-28(30)29-21-20-27(23-31(29)35)32(37-41-34(39)26-16-10-7-11-17-26)22-24(3)36-40-33(38)25-14-8-6-9-15-25/h12-13,18-21,23,25-26H,4-11,14-17,22H2,1-3H3/b36-24+,37-32+
InChIKeyRRMAORQGUJCJAF-CRWQLAHASA-N
XLogP8.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
CID 122485319
2-cyclohexyl-1-(9,9-diethylfluoren-2-yl)ethanone
CID 142732979
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485270
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363
[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 142736811
9,9-diethylfluoren-2-ol
CID 163996675
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[[phenyl-(4-phenylphenyl)methylidene]amino] cyclohexanecarboxylate
CID 5021428
[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate (CID 122485317) is [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate is CCC1(CC)c2ccccc2-c2ccc(/C(C/C(C)=N/OC(=O)C3CCCCC3)=N/OC(=O)C3CCCCC3)cc21.
What is the InChIKey of [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The InChIKey is RRMAORQGUJCJAF-CRWQLAHASA-N. The full InChI is InChI=1S/C35H44N2O4/c1-4-35(5-2)30-19-13-12-18-28(30)29-21-20-27(23-31(29)35)32(37-41-34(39)26-16-10-7-11-17-26)22-24(3)36-40-33(38)25-14-8-6-9-15-25/h12-13,18-21,23,25-26H,4-11,14-17,22H2,1-3H3/b36-24+,37-32+.
What are the key properties of [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate?
[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate has a molecular weight of 556.75 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 122485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).