3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid

C25H28O6 — CID 70322983

IUPAC3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(OC3=CC=CCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H28O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-3,6,8-15,24H,4-5,7,16-18H2,1H3,(H,26,27)
InChIKeyLPPWBBFZLQGMNY-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.79
Rot. Bonds12

About 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid

3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 70322983) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID70322983
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(OC3=CC=CCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H28O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-3,6,8-15,24H,4-5,7,16-18H2,1H3,(H,26,27)
InChIKeyLPPWBBFZLQGMNY-UHFFFAOYSA-N
XLogP4.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
CID 18443271
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid (CID 70322983) is 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCCOc2ccc(OC3=CC=CCC3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is LPPWBBFZLQGMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-3,6,8-15,24H,4-5,7,16-18H2,1H3,(H,26,27).
What are the key properties of 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 424.49 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 70322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).