3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid

C27H28O6 — CID 141162132

IUPAC3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1ccc(COc2cc(C=CC(=O)O)cc(OCc3ccc(OCC)cc3)c2)cc1
InChIInChI=1S/C27H28O6/c1-3-30-23-10-5-20(6-11-23)18-32-25-15-22(9-14-27(28)29)16-26(17-25)33-19-21-7-12-24(13-8-21)31-4-2/h5-17H,3-4,18-19H2,1-2H3,(H,28,29)
InChIKeyXVUZMSVPISXTSC-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.74
Rot. Bonds12

About 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid

3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 141162132) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID141162132
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1ccc(COc2cc(C=CC(=O)O)cc(OCc3ccc(OCC)cc3)c2)cc1
InChIInChI=1S/C27H28O6/c1-3-30-23-10-5-20(6-11-23)18-32-25-15-22(9-14-27(28)29)16-26(17-25)33-19-21-7-12-24(13-8-21)31-4-2/h5-17H,3-4,18-19H2,1-2H3,(H,28,29)
InChIKeyXVUZMSVPISXTSC-UHFFFAOYSA-N
XLogP5.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-ethoxyphenyl)methoxy]benzaldehyde
CID 25120528
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
3-[4-[(4-ethoxyphenyl)methoxy]-2,3,5-trimethoxyphenyl]prop-2-enoic acid
CID 141140361
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
CID 157202203

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid (CID 141162132) is 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1ccc(COc2cc(C=CC(=O)O)cc(OCc3ccc(OCC)cc3)c2)cc1.
What is the InChIKey of 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is XVUZMSVPISXTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-3-30-23-10-5-20(6-11-23)18-32-25-15-22(9-14-27(28)29)16-26(17-25)33-19-21-7-12-24(13-8-21)31-4-2/h5-17H,3-4,18-19H2,1-2H3,(H,28,29).
What are the key properties of 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141162132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).