ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate

C22H26O4 — CID 141479673

IUPACethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
SMILESCC=CC(CC(=O)OCC)c1ccc(OCc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H26O4/c1-3-5-20(14-22(24)25-4-2)19-10-12-21(13-11-19)26-16-18-8-6-17(15-23)7-9-18/h3,5-13,20,23H,4,14-16H2,1-2H3
InChIKeyFPZOULDFJQWQIO-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.37
Rot. Bonds9

About ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate

ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate (PubChem CID 141479673) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
PubChem CID141479673
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
SMILESCC=CC(CC(=O)OCC)c1ccc(OCc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H26O4/c1-3-5-20(14-22(24)25-4-2)19-10-12-21(13-11-19)26-16-18-8-6-17(15-23)7-9-18/h3,5-13,20,23H,4,14-16H2,1-2H3
InChIKeyFPZOULDFJQWQIO-UHFFFAOYSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate
CID 161313966
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate?
The IUPAC name of ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate (CID 141479673) is ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate.
What is the SMILES notation for ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate?
The canonical SMILES for ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate is CC=CC(CC(=O)OCC)c1ccc(OCc2ccc(CO)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate?
The InChIKey is FPZOULDFJQWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-5-20(14-22(24)25-4-2)19-10-12-21(13-11-19)26-16-18-8-6-17(15-23)7-9-18/h3,5-13,20,23H,4,14-16H2,1-2H3.
What are the key properties of ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate?
ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate has a molecular weight of 354.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate is sourced from PubChem (CID 141479673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).