ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid

C25H30O5 — CID 142193293

IUPACethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C.COc1cccc(C#CCOc2cc(CC(OC(C)C)C(=O)O)ccc2C)c1
InChIInChI=1S/C23H26O5.C2H4/c1-16(2)28-22(23(24)25)15-19-11-10-17(3)21(14-19)27-12-6-8-18-7-5-9-20(13-18)26-4;1-2/h5,7,9-11,13-14,16,22H,12,15H2,1-4H3,(H,24,25);1-2H2
InChIKeyUJXPXUSTERXHJG-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.66
Rot. Bonds8

About ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid

ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142193293) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Nameethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142193293
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Nameethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C.COc1cccc(C#CCOc2cc(CC(OC(C)C)C(=O)O)ccc2C)c1
InChIInChI=1S/C23H26O5.C2H4/c1-16(2)28-22(23(24)25)15-19-11-10-17(3)21(14-19)27-12-6-8-18-7-5-9-20(13-18)26-4;1-2/h5,7,9-11,13-14,16,22H,12,15H2,1-4H3,(H,24,25);1-2H2
InChIKeyUJXPXUSTERXHJG-UHFFFAOYSA-N
XLogP4.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 22926697
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
CID 22982884
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
3-(3-methoxyphenyl)-2-(2-methylpropoxy)propanoic acid
CID 133241017
(1R)-1-[4-methoxy-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 82002752
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673

Frequently Asked Questions

What is the IUPAC name of ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid (CID 142193293) is ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid is C=C.COc1cccc(C#CCOc2cc(CC(OC(C)C)C(=O)O)ccc2C)c1.
What is the InChIKey of ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is UJXPXUSTERXHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5.C2H4/c1-16(2)28-22(23(24)25)15-19-11-10-17(3)21(14-19)27-12-6-8-18-7-5-9-20(13-18)26-4;1-2/h5,7,9-11,13-14,16,22H,12,15H2,1-4H3,(H,24,25);1-2H2.
What are the key properties of ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 410.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142193293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).