[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate

C22H22N2O2 — CID 140729147

IUPAC[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1cc(C(C)=NOC(C)=O)ccc1-2
InChIInChI=1S/C22H22N2O2/c1-6-22(7-2)20-12-16(14(3)24-26-15(4)25)8-10-18(20)19-11-9-17(23-5)13-21(19)22/h8-13H,6-7H2,1-4H3
InChIKeyHPRMFCJRJGKUSQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.61
Rot. Bonds4

About [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate

[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate (PubChem CID 140729147) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate.

Molecular Properties

Compound Name[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
PubChem CID140729147
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1cc(C(C)=NOC(C)=O)ccc1-2
InChIInChI=1S/C22H22N2O2/c1-6-22(7-2)20-12-16(14(3)24-26-15(4)25)8-10-18(20)19-11-9-17(23-5)13-21(19)22/h8-13H,6-7H2,1-4H3
InChIKeyHPRMFCJRJGKUSQ-UHFFFAOYSA-N
XLogP5.61
TPSA43.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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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Related Compounds

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263
[(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate
CID 122485269
[1-(7-benzoyl-9,9-diethylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-diethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[[(7-chloro-9,9-dimethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-(7-chloro-9,9-dipropylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-dipropylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 161249795
[(Z)-1-[7-amino-9,9-bis(but-3-en-2-yl)fluoren-2-yl]ethylideneamino] acetate
CID 156517137
[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 139554670
[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
CID 122485319
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554698
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191

Frequently Asked Questions

What is the IUPAC name of [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate?
The IUPAC name of [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate (CID 140729147) is [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate.
What is the SMILES notation for [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate?
The canonical SMILES for [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1cc(C(C)=NOC(C)=O)ccc1-2.
What is the InChIKey of [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate?
The InChIKey is HPRMFCJRJGKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-6-22(7-2)20-12-16(14(3)24-26-15(4)25)8-10-18(20)19-11-9-17(23-5)13-21(19)22/h8-13H,6-7H2,1-4H3.
What are the key properties of [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate?
[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate has a molecular weight of 346.43 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate is sourced from PubChem (CID 140729147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).