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

C29H30O4 — CID 144989949

IUPACethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESC=C.C=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1
InChIInChI=1S/C27H26O4.C2H4/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;1-2/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29);1-2H2/b21-4+;
InChIKeyDTWVTTUYKJVLDD-TWNGKDCPSA-N
MW442.56 g/mol
LogP7.47
Rot. Bonds10

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

ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 144989949) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID144989949
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nameethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESC=C.C=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1
InChIInChI=1S/C27H26O4.C2H4/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;1-2/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29);1-2H2/b21-4+;
InChIKeyDTWVTTUYKJVLDD-TWNGKDCPSA-N
XLogP7.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989950
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
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
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-[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 ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid (CID 144989949) is ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid is C=C.C=C/C(=C\C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)O)c2)cc1.
What is the InChIKey of ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is DTWVTTUYKJVLDD-TWNGKDCPSA-N. The full InChI is InChI=1S/C27H26O4.C2H4/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;1-2/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,28,29);1-2H2/b21-4+;.
What are the key properties of ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid?
ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 442.56 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144989949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).