3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one

C16H13FO2 — CID 102110874

IUPAC3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one
SMILESCc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H13FO2/c1-11-6-8-12(9-7-11)10-16(17)13-4-2-3-5-14(13)19-15(16)18/h2-9H,10H2,1H3
InChIKeyIYUIVEPRDXKYAM-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.32
Rot. Bonds2

About 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one

3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one (PubChem CID 102110874) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one
PubChem CID102110874
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one
SMILESCc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H13FO2/c1-11-6-8-12(9-7-11)10-16(17)13-4-2-3-5-14(13)19-15(16)18/h2-9H,10H2,1H3
InChIKeyIYUIVEPRDXKYAM-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-CRESYL PHENYLACETATE
CID 60997
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
2(3H)-Benzofuranone
CID 68382
3-Tolyl phenylacetate
CID 67146
Calycin
CID 54694371
2-Phenoxyphenylacetic acid
CID 141222
3-Phenyl-2-benzofuranone
CID 226652
4-Methyl-3-phenylcoumarin
CID 477709
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
2-(2-(2-Fluorophenoxy)phenyl)acetic acid
CID 13409348
6-Methyl-3-(4-methylphenyl)chromen-2-one
CID 13441539
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one?
The IUPAC name of 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one (CID 102110874) is 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one.
What is the SMILES notation for 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one?
The canonical SMILES for 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one is Cc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1.
What is the InChIKey of 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one?
The InChIKey is IYUIVEPRDXKYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c1-11-6-8-12(9-7-11)10-16(17)13-4-2-3-5-14(13)19-15(16)18/h2-9H,10H2,1H3.
What are the key properties of 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one?
3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one has a molecular weight of 256.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one is sourced from PubChem (CID 102110874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).