4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid

C18H17FO4 — CID 82051889

IUPAC4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid
SMILESCc1ccc(OCc2ccc(F)cc2)c(C(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-6,8,10H,7,9,11H2,1H3,(H,21,22)
InChIKeyUNQDDWIYRGRXTR-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.76
Rot. Bonds7

About 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid

4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid (PubChem CID 82051889) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid
PubChem CID82051889
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid
SMILESCc1ccc(OCc2ccc(F)cc2)c(C(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-6,8,10H,7,9,11H2,1H3,(H,21,22)
InChIKeyUNQDDWIYRGRXTR-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]propan-1-one
CID 82051895
(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
CID 82051890
2-methoxy-1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 82051856
1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one
CID 142835435
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18104964
1-[2-[(4-chlorophenyl)methoxy]-5-methylphenyl]-2-methoxyethanone
CID 82051875
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid (CID 82051889) is 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid is Cc1ccc(OCc2ccc(F)cc2)c(C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid?
The InChIKey is UNQDDWIYRGRXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12-2-8-17(15(10-12)16(20)7-9-18(21)22)23-11-13-3-5-14(19)6-4-13/h2-6,8,10H,7,9,11H2,1H3,(H,21,22).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid?
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid has a molecular weight of 316.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82051889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).