(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one

C16H13FO2 — CID 132519141

IUPAC(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1
InChIKeyPJOFGYPDSUFVMN-ZDUSSCGKSA-N
MW256.28 g/mol
LogP3.15
Rot. Bonds2

About (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one

(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one (PubChem CID 132519141) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
PubChem CID132519141
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1
InChIKeyPJOFGYPDSUFVMN-ZDUSSCGKSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The IUPAC name of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one (CID 132519141) is (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one is O=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The InChIKey is PJOFGYPDSUFVMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1.
What are the key properties of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one has a molecular weight of 256.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 132519141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).