[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate

C27H33NO3 — CID 122695452

IUPAC[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(/CCC)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C27H33NO3/c1-5-9-15-25(29)31-28-24(12-6-2)26(30)19-16-17-21-20-13-10-11-14-22(20)27(7-3,8-4)23(21)18-19/h10-11,13-14,16-18H,5-9,12,15H2,1-4H3/b28-24-
InChIKeyCXJKTVDSBGYVKF-COOPMVRXSA-N
MW419.57 g/mol
LogP6.85
Rot. Bonds10

About [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate

[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate (PubChem CID 122695452) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate.

Molecular Properties

Compound Name[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
PubChem CID122695452
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(/CCC)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C27H33NO3/c1-5-9-15-25(29)31-28-24(12-6-2)26(30)19-16-17-21-20-13-10-11-14-22(20)27(7-3,8-4)23(21)18-19/h10-11,13-14,16-18H,5-9,12,15H2,1-4H3/b28-24-
InChIKeyCXJKTVDSBGYVKF-COOPMVRXSA-N
XLogP6.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.85
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 [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate?
The IUPAC name of [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate (CID 122695452) is [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate.
What is the SMILES notation for [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate?
The canonical SMILES for [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate is CCCCC(=O)O/N=C(/CCC)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2.
What is the InChIKey of [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate?
The InChIKey is CXJKTVDSBGYVKF-COOPMVRXSA-N. The full InChI is InChI=1S/C27H33NO3/c1-5-9-15-25(29)31-28-24(12-6-2)26(30)19-16-17-21-20-13-10-11-14-22(20)27(7-3,8-4)23(21)18-19/h10-11,13-14,16-18H,5-9,12,15H2,1-4H3/b28-24-.
What are the key properties of [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate?
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate has a molecular weight of 419.57 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate is sourced from PubChem (CID 122695452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).