5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid

C27H28O5 — CID 67621388

IUPAC5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCOc1cccc(COc2cccc(C(=O)C(CC(C)C(=O)O)c3ccccc3C)c2)c1
InChIInChI=1S/C27H28O5/c1-18-8-4-5-13-24(18)25(14-19(2)27(29)30)26(28)21-10-7-12-23(16-21)32-17-20-9-6-11-22(15-20)31-3/h4-13,15-16,19,25H,14,17H2,1-3H3,(H,29,30)
InChIKeyZKPUDFLGFMICRC-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.66
Rot. Bonds10

About 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid

5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid (PubChem CID 67621388) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
PubChem CID67621388
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCOc1cccc(COc2cccc(C(=O)C(CC(C)C(=O)O)c3ccccc3C)c2)c1
InChIInChI=1S/C27H28O5/c1-18-8-4-5-13-24(18)25(14-19(2)27(29)30)26(28)21-10-7-12-23(16-21)32-17-20-9-6-11-22(15-20)31-3/h4-13,15-16,19,25H,14,17H2,1-3H3,(H,29,30)
InChIKeyZKPUDFLGFMICRC-UHFFFAOYSA-N
XLogP5.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
3-(3-methoxyphenoxy)-2-(2-methylphenyl)propanoic acid
CID 117244358
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
1-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42725516
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
1-methoxy-3-[(2-propan-2-ylphenoxy)methyl]benzene
CID 60627362

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid (CID 67621388) is 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid is COc1cccc(COc2cccc(C(=O)C(CC(C)C(=O)O)c3ccccc3C)c2)c1.
What is the InChIKey of 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid?
The InChIKey is ZKPUDFLGFMICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-18-8-4-5-13-24(18)25(14-19(2)27(29)30)26(28)21-10-7-12-23(16-21)32-17-20-9-6-11-22(15-20)31-3/h4-13,15-16,19,25H,14,17H2,1-3H3,(H,29,30).
What are the key properties of 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid?
5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 67621388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).