[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate

C37H43N3O8 — CID 122485270

IUPAC[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCCC1(CC)c2cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)ccc2-c2c([N+](=O)[O-])cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C37H43N3O8/c1-5-37(6-2)29-19-26(33(41)22(3)38-47-35(43)24-13-9-7-10-14-24)17-18-28(29)32-30(37)20-27(21-31(32)40(45)46)34(42)23(4)39-48-36(44)25-15-11-8-12-16-25/h17-21,24-25H,5-16H2,1-4H3/b38-22+,39-23+
InChIKeyIBDOLQWDOCEVAC-FXBANDFYSA-N
MW657.76 g/mol
LogP8.05
Rot. Bonds11

About [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate

[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate (PubChem CID 122485270) has the molecular formula C37H43N3O8 and a molecular weight of 657.76 g/mol. Its IUPAC name is [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
PubChem CID122485270
Molecular FormulaC37H43N3O8
Molecular Weight657.76 g/mol
Exact Mass657.31
IUPAC Name[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCCC1(CC)c2cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)ccc2-c2c([N+](=O)[O-])cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C37H43N3O8/c1-5-37(6-2)29-19-26(33(41)22(3)38-47-35(43)24-13-9-7-10-14-24)17-18-28(29)32-30(37)20-27(21-31(32)40(45)46)34(42)23(4)39-48-36(44)25-15-11-8-12-16-25/h17-21,24-25H,5-16H2,1-4H3/b38-22+,39-23+
InChIKeyIBDOLQWDOCEVAC-FXBANDFYSA-N
XLogP8.05
TPSA154.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate
CID 122485269
[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485317
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile
CID 122485337
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
CID 144922672
[(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate
CID 145133721
[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
CID 122485430
[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
CID 130265637
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate (CID 122485270) is [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate is CCC1(CC)c2cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)ccc2-c2c([N+](=O)[O-])cc(C(=O)/C(C)=N/OC(=O)C3CCCCC3)cc21.
What is the InChIKey of [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The InChIKey is IBDOLQWDOCEVAC-FXBANDFYSA-N. The full InChI is InChI=1S/C37H43N3O8/c1-5-37(6-2)29-19-26(33(41)22(3)38-47-35(43)24-13-9-7-10-14-24)17-18-28(29)32-30(37)20-27(21-31(32)40(45)46)34(42)23(4)39-48-36(44)25-15-11-8-12-16-25/h17-21,24-25H,5-16H2,1-4H3/b38-22+,39-23+.
What are the key properties of [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate has a molecular weight of 657.76 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 122485270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).