5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]

C28H20FNO — CID 155931167

IUPAC5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]
SMILESFc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)C21COc2ccccc2N1
InChIInChI=1S/C28H20FNO/c29-21-15-16-23-22(17-21)26(19-9-3-1-4-10-19)27(20-11-5-2-6-12-20)28(23)18-31-25-14-8-7-13-24(25)30-28/h1-17,30H,18H2
InChIKeyHNKYAUXVZABIKM-UHFFFAOYSA-N
MW405.47 g/mol
LogP6.50
Rot. Bonds2

About 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]

5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene] (PubChem CID 155931167) has the molecular formula C28H20FNO and a molecular weight of 405.47 g/mol. Its IUPAC name is 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene].

Molecular Properties

Compound Name5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]
PubChem CID155931167
Molecular FormulaC28H20FNO
Molecular Weight405.47 g/mol
Exact Mass405.15
IUPAC Name5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]
SMILESFc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)C21COc2ccccc2N1
InChIInChI=1S/C28H20FNO/c29-21-15-16-23-22(17-21)26(19-9-3-1-4-10-19)27(20-11-5-2-6-12-20)28(23)18-31-25-14-8-7-13-24(25)30-28/h1-17,30H,18H2
InChIKeyHNKYAUXVZABIKM-UHFFFAOYSA-N
XLogP6.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]?
The IUPAC name of 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene] (CID 155931167) is 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene].
What is the SMILES notation for 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]?
The canonical SMILES for 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene] is Fc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)C21COc2ccccc2N1.
What is the InChIKey of 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]?
The InChIKey is HNKYAUXVZABIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO/c29-21-15-16-23-22(17-21)26(19-9-3-1-4-10-19)27(20-11-5-2-6-12-20)28(23)18-31-25-14-8-7-13-24(25)30-28/h1-17,30H,18H2.
What are the key properties of 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]?
5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene] has a molecular weight of 405.47 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene] is sourced from PubChem (CID 155931167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).