3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid

C18H18O4 — CID 167840837

IUPAC3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
SMILESCOC(=O)Cc1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C18H18O4/c1-22-18(21)12-14-3-2-4-16(11-14)15-8-5-13(6-9-15)7-10-17(19)20/h2-6,8-9,11H,7,10,12H2,1H3,(H,19,20)
InChIKeyFKWFYXZQCSEKAC-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.09
Rot. Bonds6

About 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid

3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid (PubChem CID 167840837) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
PubChem CID167840837
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
SMILESCOC(=O)Cc1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C18H18O4/c1-22-18(21)12-14-3-2-4-16(11-14)15-8-5-13(6-9-15)7-10-17(19)20/h2-6,8-9,11H,7,10,12H2,1H3,(H,19,20)
InChIKeyFKWFYXZQCSEKAC-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid (CID 167840837) is 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid is COC(=O)Cc1cccc(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid?
The InChIKey is FKWFYXZQCSEKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-22-18(21)12-14-3-2-4-16(11-14)15-8-5-13(6-9-15)7-10-17(19)20/h2-6,8-9,11H,7,10,12H2,1H3,(H,19,20).
What are the key properties of 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid?
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 167840837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).