3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid

C27H26O4 — CID 144989950

IUPAC3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESC=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1
InChIInChI=1S/C27H26O4/c1-3-21(4-2)22-12-15-24(16-13-22)31-25-10-7-8-20(18-25)19-30-26-11-6-5-9-23(26)14-17-27(28)29/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29)/b21-4+
InChIKeyPBYCVECTADIZAB-IPBDZQFASA-N
MW414.50 g/mol
LogP6.66
Rot. Bonds10

About 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid

3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 144989950) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID144989950
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESC=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1
InChIInChI=1S/C27H26O4/c1-3-21(4-2)22-12-15-24(16-13-22)31-25-10-7-8-20(18-25)19-30-26-11-6-5-9-23(26)14-17-27(28)29/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29)/b21-4+
InChIKeyPBYCVECTADIZAB-IPBDZQFASA-N
XLogP6.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989949
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
1-ethoxy-2-[(3-phenoxyphenyl)methylperoxymethyl]benzene
CID 57058545
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
CID 144676897
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136440

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid (CID 144989950) is 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid is C=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PBYCVECTADIZAB-IPBDZQFASA-N. The full InChI is InChI=1S/C27H26O4/c1-3-21(4-2)22-12-15-24(16-13-22)31-25-10-7-8-20(18-25)19-30-26-11-6-5-9-23(26)14-17-27(28)29/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29)/b21-4+.
What are the key properties of 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 414.50 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144989950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).