[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate

C24H21F2NO2 — CID 134096407

IUPAC[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21F2NO2/c1-24(2,3)19-10-4-18(5-11-19)23(28)29-27-22(16-6-12-20(25)13-7-16)17-8-14-21(26)15-9-17/h4-15H,1-3H3
InChIKeyIYNNDODPFKFQAB-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.87
Rot. Bonds4

About [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate

[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate (PubChem CID 134096407) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate
PubChem CID134096407
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Name[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21F2NO2/c1-24(2,3)19-10-4-18(5-11-19)23(28)29-27-22(16-6-12-20(25)13-7-16)17-8-14-21(26)15-9-17/h4-15H,1-3H3
InChIKeyIYNNDODPFKFQAB-UHFFFAOYSA-N
XLogP5.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.87
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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Related Compounds

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SR11254
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4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
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CID 10137005
4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[(E)-propoxyimino]-methyl}-benzoic acid
CID 10294841
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate?
The IUPAC name of [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate (CID 134096407) is [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate.
What is the SMILES notation for [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate?
The canonical SMILES for [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate?
The InChIKey is IYNNDODPFKFQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2/c1-24(2,3)19-10-4-18(5-11-19)23(28)29-27-22(16-6-12-20(25)13-7-16)17-8-14-21(26)15-9-17/h4-15H,1-3H3.
What are the key properties of [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate?
[bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate has a molecular weight of 393.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate is sourced from PubChem (CID 134096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).