[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate

C22H16F2N2O4 — CID 154724246

IUPAC[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate
SMILESCC1(C)Cc2onc(-c3cccc(F)c3)c2C(=O)C1=NOC(=O)c1cccc(F)c1
InChIInChI=1S/C22H16F2N2O4/c1-22(2)11-16-17(18(25-29-16)12-5-3-7-14(23)9-12)19(27)20(22)26-30-21(28)13-6-4-8-15(24)10-13/h3-10H,11H2,1-2H3
InChIKeyMCSZORNIXHBSHU-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.60
Rot. Bonds3

About [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate

[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate (PubChem CID 154724246) has the molecular formula C22H16F2N2O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate
PubChem CID154724246
Molecular FormulaC22H16F2N2O4
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate
SMILESCC1(C)Cc2onc(-c3cccc(F)c3)c2C(=O)C1=NOC(=O)c1cccc(F)c1
InChIInChI=1S/C22H16F2N2O4/c1-22(2)11-16-17(18(25-29-16)12-5-3-7-14(23)9-12)19(27)20(22)26-30-21(28)13-6-4-8-15(24)10-13/h3-10H,11H2,1-2H3
InChIKeyMCSZORNIXHBSHU-UHFFFAOYSA-N
XLogP4.60
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate?
The IUPAC name of [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate (CID 154724246) is [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate.
What is the SMILES notation for [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate?
The canonical SMILES for [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate is CC1(C)Cc2onc(-c3cccc(F)c3)c2C(=O)C1=NOC(=O)c1cccc(F)c1.
What is the InChIKey of [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate?
The InChIKey is MCSZORNIXHBSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4/c1-22(2)11-16-17(18(25-29-16)12-5-3-7-14(23)9-12)19(27)20(22)26-30-21(28)13-6-4-8-15(24)10-13/h3-10H,11H2,1-2H3.
What are the key properties of [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate?
[[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate has a molecular weight of 410.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3-fluorophenyl)-6,6-dimethyl-4-oxo-7H-1,2-benzoxazol-5-ylidene]amino] 3-fluorobenzoate is sourced from PubChem (CID 154724246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).