7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid

C28H30O4 — CID 118004576

IUPAC7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid
SMILESCCc1cc(CCCC(=O)CCC(=O)O)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C28H30O4/c1-2-21-16-23(10-6-12-26(29)14-15-28(30)31)18-25(17-21)24-11-7-13-27(19-24)32-20-22-8-4-3-5-9-22/h3-5,7-9,11,13,16-19H,2,6,10,12,14-15,20H2,1H3,(H,30,31)
InChIKeyZGDZWTLCRAXQHU-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.25
Rot. Bonds12

About 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid

7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid (PubChem CID 118004576) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid.

Molecular Properties

Compound Name7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid
PubChem CID118004576
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid
SMILESCCc1cc(CCCC(=O)CCC(=O)O)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C28H30O4/c1-2-21-16-23(10-6-12-26(29)14-15-28(30)31)18-25(17-21)24-11-7-13-27(19-24)32-20-22-8-4-3-5-9-22/h3-5,7-9,11,13,16-19H,2,6,10,12,14-15,20H2,1H3,(H,30,31)
InChIKeyZGDZWTLCRAXQHU-UHFFFAOYSA-N
XLogP6.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]methanol
CID 122435033
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 118004977
ethyl (2R)-2-amino-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoate
CID 154815416
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
1-[2-hydroxy-5-(3-phenylmethoxyphenyl)phenyl]ethanone
CID 23004910
4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
CID 118004580
2-methyl-5-(3-phenylmethoxyphenyl)phenol
CID 53219180
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288

Frequently Asked Questions

What is the IUPAC name of 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid?
The IUPAC name of 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid (CID 118004576) is 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid.
What is the SMILES notation for 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid?
The canonical SMILES for 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid is CCc1cc(CCCC(=O)CCC(=O)O)cc(-c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid?
The InChIKey is ZGDZWTLCRAXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-2-21-16-23(10-6-12-26(29)14-15-28(30)31)18-25(17-21)24-11-7-13-27(19-24)32-20-22-8-4-3-5-9-22/h3-5,7-9,11,13,16-19H,2,6,10,12,14-15,20H2,1H3,(H,30,31).
What are the key properties of 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid?
7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid has a molecular weight of 430.54 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid is sourced from PubChem (CID 118004576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).