methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate

C19H19FO4 — CID 162418103

IUPACmethyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)CC(=O)c2cc(OC)ccc2F)cc1
InChIInChI=1S/C19H19FO4/c1-12(13-4-6-14(7-5-13)19(22)24-3)10-18(21)16-11-15(23-2)8-9-17(16)20/h4-9,11-12H,10H2,1-3H3
InChIKeyTVKHWRMXBSUJRO-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.00
Rot. Bonds6

About methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate

methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate (PubChem CID 162418103) has the molecular formula C19H19FO4 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate
PubChem CID162418103
Molecular FormulaC19H19FO4
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Namemethyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)CC(=O)c2cc(OC)ccc2F)cc1
InChIInChI=1S/C19H19FO4/c1-12(13-4-6-14(7-5-13)19(22)24-3)10-18(21)16-11-15(23-2)8-9-17(16)20/h4-9,11-12H,10H2,1-3H3
InChIKeyTVKHWRMXBSUJRO-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Avobenzone
CID 51040
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-
CID 123493
3-Methoxyacetophenone
CID 11460
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4'-Methoxy-4-methylchalcone
CID 5709372
Chalcone, 3'-methoxy-(7CI,8CI)
CID 5863209
3,4'-Dimethoxychalcone
CID 5346030
3'-Methoxy-biphenyl-3-carboxylic acid
CID 2759550
4-(3-methoxyphenyl)benzoic Acid
CID 2759551
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
1-(3-(Phenylmethoxy)phenyl)ethan-1-one
CID 98689

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate (CID 162418103) is methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate is COC(=O)c1ccc(C(C)CC(=O)c2cc(OC)ccc2F)cc1.
What is the InChIKey of methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate?
The InChIKey is TVKHWRMXBSUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4/c1-12(13-4-6-14(7-5-13)19(22)24-3)10-18(21)16-11-15(23-2)8-9-17(16)20/h4-9,11-12H,10H2,1-3H3.
What are the key properties of methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate?
methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate has a molecular weight of 330.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate is sourced from PubChem (CID 162418103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).