3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid

C18H18FNO5 — CID 20777373

IUPAC3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
SMILESCOc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO5/c1-25-16-7-4-12(9-15(21)18(23)24)8-14(16)17(22)20-10-11-2-5-13(19)6-3-11/h2-8,15,21H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyCSAIJSSQTHJCDK-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.75
Rot. Bonds7

About 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid

3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid (PubChem CID 20777373) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
PubChem CID20777373
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
SMILESCOc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO5/c1-25-16-7-4-12(9-15(21)18(23)24)8-14(16)17(22)20-10-11-2-5-13(19)6-3-11/h2-8,15,21H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyCSAIJSSQTHJCDK-UHFFFAOYSA-N
XLogP1.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2-cyclohexyloxy-3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]propanoic acid;difluoromethane
CID 160771886
methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
CID 20777435
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
N-[(4-fluorophenyl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide
CID 28560777
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid (CID 20777373) is 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid is COc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid?
The InChIKey is CSAIJSSQTHJCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-25-16-7-4-12(9-15(21)18(23)24)8-14(16)17(22)20-10-11-2-5-13(19)6-3-11/h2-8,15,21H,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid?
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid has a molecular weight of 347.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 20777373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).