3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid

C21H26O5 — CID 71000571

IUPAC3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H26O5/c1-14(2)26-20(21(22)23)12-17-9-10-18(24-4)19(11-17)25-13-16-7-5-15(3)6-8-16/h5-11,14,20H,12-13H2,1-4H3,(H,22,23)
InChIKeyQNERYCYJFAKUHU-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.00
Rot. Bonds9

About 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 71000571) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID71000571
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H26O5/c1-14(2)26-20(21(22)23)12-17-9-10-18(24-4)19(11-17)25-13-16-7-5-15(3)6-8-16/h5-11,14,20H,12-13H2,1-4H3,(H,22,23)
InChIKeyQNERYCYJFAKUHU-UHFFFAOYSA-N
XLogP4.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 87652396
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
3-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-2-ethoxypropanoic acid
CID 139894799
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 139894771
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 71000571) is 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1OCc1ccc(C)cc1.
What is the InChIKey of 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is QNERYCYJFAKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-14(2)26-20(21(22)23)12-17-9-10-18(24-4)19(11-17)25-13-16-7-5-15(3)6-8-16/h5-11,14,20H,12-13H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 71000571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).