methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C20H20FNO5 — CID 108807043

IUPACmethyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5/c1-27-20(26)17(12-13-2-8-16(23)9-3-13)22-19(25)11-10-18(24)14-4-6-15(21)7-5-14/h2-9,17,23H,10-12H2,1H3,(H,22,25)
InChIKeyXKLCYZNCGLVEKG-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.39
Rot. Bonds8

About methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 108807043) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID108807043
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5/c1-27-20(26)17(12-13-2-8-16(23)9-3-13)22-19(25)11-10-18(24)14-4-6-15(21)7-5-14/h2-9,17,23H,10-12H2,1H3,(H,22,25)
InChIKeyXKLCYZNCGLVEKG-UHFFFAOYSA-N
XLogP2.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 108801562
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 108807043) is methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is XKLCYZNCGLVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-27-20(26)17(12-13-2-8-16(23)9-3-13)22-19(25)11-10-18(24)14-4-6-15(21)7-5-14/h2-9,17,23H,10-12H2,1H3,(H,22,25).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 373.38 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 108807043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).