(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C22H24O6 — CID 162516150

IUPAC(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-4-5-16-6-9-18(20(14-16)25-2)27-12-13-28-19-10-7-17(8-11-22(23)24)15-21(19)26-3/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,23,24)/b11-8+
InChIKeyRFVYIRUNIITZAE-DHZHZOJOSA-N
MW384.43 g/mol
LogP3.99
Rot. Bonds11

About (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 162516150) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID162516150
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-4-5-16-6-9-18(20(14-16)25-2)27-12-13-28-19-10-7-17(8-11-22(23)24)15-21(19)26-3/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,23,24)/b11-8+
InChIKeyRFVYIRUNIITZAE-DHZHZOJOSA-N
XLogP3.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
CID 162516151
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
methyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
CID 162516171
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
CID 2935417

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 162516150) is (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is C=CCc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1.
What is the InChIKey of (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RFVYIRUNIITZAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H24O6/c1-4-5-16-6-9-18(20(14-16)25-2)27-12-13-28-19-10-7-17(8-11-22(23)24)15-21(19)26-3/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,23,24)/b11-8+.
What are the key properties of (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162516150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).