2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate

C26H34O7 — CID 68599710

IUPAC2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(O)cc1OC
InChIInChI=1S/C26H34O7/c1-4-6-14-31-25-18-20(8-12-26(28)33-17-16-30-5-2)7-11-23(25)32-15-13-21-9-10-22(27)19-24(21)29-3/h7-12,18-19,27H,4-6,13-17H2,1-3H3/b12-8-
InChIKeyBZDZJOIFVCBEKC-WQLSENKSSA-N
MW458.55 g/mol
LogP4.79
Rot. Bonds15

About 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate

2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate (PubChem CID 68599710) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
PubChem CID68599710
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(O)cc1OC
InChIInChI=1S/C26H34O7/c1-4-6-14-31-25-18-20(8-12-26(28)33-17-16-30-5-2)7-11-23(25)32-15-13-21-9-10-22(27)19-24(21)29-3/h7-12,18-19,27H,4-6,13-17H2,1-3H3/b12-8-
InChIKeyBZDZJOIFVCBEKC-WQLSENKSSA-N
XLogP4.79
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 90837769
2-ethoxyethyl (Z)-3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 87511521
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
CID 140552180
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 87511074
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
CID 68598862
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate (CID 68599710) is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate is CCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(O)cc1OC.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is BZDZJOIFVCBEKC-WQLSENKSSA-N. The full InChI is InChI=1S/C26H34O7/c1-4-6-14-31-25-18-20(8-12-26(28)33-17-16-30-5-2)7-11-23(25)32-15-13-21-9-10-22(27)19-24(21)29-3/h7-12,18-19,27H,4-6,13-17H2,1-3H3/b12-8-.
What are the key properties of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate?
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 458.55 g/mol, XLogP of 4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 68599710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).