2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid

C27H30O5 — CID 18443271

IUPAC2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
SMILESCOC(Cc1cccc(CCCCCOc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C27H30O5/c1-30-26(27(28)29)20-22-11-8-10-21(19-22)9-4-3-7-18-31-23-14-16-25(17-15-23)32-24-12-5-2-6-13-24/h2,5-6,8,10-17,19,26H,3-4,7,9,18,20H2,1H3,(H,28,29)
InChIKeyWHMIFNLDVKYILP-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.91
Rot. Bonds13

About 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid

2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid (PubChem CID 18443271) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
PubChem CID18443271
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
SMILESCOC(Cc1cccc(CCCCCOc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C27H30O5/c1-30-26(27(28)29)20-22-11-8-10-21(19-22)9-4-3-7-18-31-23-14-16-25(17-15-23)32-24-12-5-2-6-13-24/h2,5-6,8,10-17,19,26H,3-4,7,9,18,20H2,1H3,(H,28,29)
InChIKeyWHMIFNLDVKYILP-UHFFFAOYSA-N
XLogP5.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 18443597
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
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
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 69422745
3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 70322983
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid (CID 18443271) is 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid is COC(Cc1cccc(CCCCCOc2ccc(Oc3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid?
The InChIKey is WHMIFNLDVKYILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-30-26(27(28)29)20-22-11-8-10-21(19-22)9-4-3-7-18-31-23-14-16-25(17-15-23)32-24-12-5-2-6-13-24/h2,5-6,8,10-17,19,26H,3-4,7,9,18,20H2,1H3,(H,28,29).
What are the key properties of 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid?
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid has a molecular weight of 434.53 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid is sourced from PubChem (CID 18443271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).