[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate

C26H27NO2 — CID 58226160

IUPAC[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate
SMILESC/C(=N\OC(=O)C1C2CC3CC(C2)CC1C3)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C26H27NO2/c1-15(18-6-7-24-20(13-18)14-19-4-2-3-5-23(19)24)27-29-26(28)25-21-9-16-8-17(11-21)12-22(25)10-16/h2-7,13,16-17,21-22,25H,8-12,14H2,1H3/b27-15+
InChIKeyFASDPICKCWHLIX-JFLMPSFJSA-N
MW385.51 g/mol
LogP5.60
Rot. Bonds3

About [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate

[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate (PubChem CID 58226160) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate
PubChem CID58226160
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate
SMILESC/C(=N\OC(=O)C1C2CC3CC(C2)CC1C3)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C26H27NO2/c1-15(18-6-7-24-20(13-18)14-19-4-2-3-5-23(19)24)27-29-26(28)25-21-9-16-8-17(11-21)12-22(25)10-16/h2-7,13,16-17,21-22,25H,8-12,14H2,1H3/b27-15+
InChIKeyFASDPICKCWHLIX-JFLMPSFJSA-N
XLogP5.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate?
The IUPAC name of [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate (CID 58226160) is [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate.
What is the SMILES notation for [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate?
The canonical SMILES for [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate is C/C(=N\OC(=O)C1C2CC3CC(C2)CC1C3)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate?
The InChIKey is FASDPICKCWHLIX-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H27NO2/c1-15(18-6-7-24-20(13-18)14-19-4-2-3-5-23(19)24)27-29-26(28)25-21-9-16-8-17(11-21)12-22(25)10-16/h2-7,13,16-17,21-22,25H,8-12,14H2,1H3/b27-15+.
What are the key properties of [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate?
[(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(9H-fluoren-2-yl)ethylideneamino] adamantane-2-carboxylate is sourced from PubChem (CID 58226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).