(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate

C18H17FO3 — CID 174373127

IUPAC(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate
SMILESCCC(=O)OCc1ccc(-c2ccccc2)c(F)c1C(C)=O
InChIInChI=1S/C18H17FO3/c1-3-16(21)22-11-14-9-10-15(13-7-5-4-6-8-13)18(19)17(14)12(2)20/h4-10H,3,11H2,1-2H3
InChIKeyXMGUCWGHVYCCIQ-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.15
Rot. Bonds5

About (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate

(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate (PubChem CID 174373127) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate.

Molecular Properties

Compound Name(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate
PubChem CID174373127
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate
SMILESCCC(=O)OCc1ccc(-c2ccccc2)c(F)c1C(C)=O
InChIInChI=1S/C18H17FO3/c1-3-16(21)22-11-14-9-10-15(13-7-5-4-6-8-13)18(19)17(14)12(2)20/h4-10H,3,11H2,1-2H3
InChIKeyXMGUCWGHVYCCIQ-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Butyl Benzyl Phthalate
CID 2347
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Triallyl trimellitate
CID 75903
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Butyl cyclohexyl phthalate
CID 6779
Methyl o-benzoylbenzoate
CID 11816
Tri-n-octyl trimellitate
CID 6960
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Mansonone F
CID 94304
3-Phenylphthalide
CID 95365
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate?
The IUPAC name of (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate (CID 174373127) is (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate.
What is the SMILES notation for (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate?
The canonical SMILES for (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate is CCC(=O)OCc1ccc(-c2ccccc2)c(F)c1C(C)=O.
What is the InChIKey of (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate?
The InChIKey is XMGUCWGHVYCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-3-16(21)22-11-14-9-10-15(13-7-5-4-6-8-13)18(19)17(14)12(2)20/h4-10H,3,11H2,1-2H3.
What are the key properties of (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate?
(2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate has a molecular weight of 300.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-fluoro-4-phenylphenyl)methyl propanoate is sourced from PubChem (CID 174373127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).