ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate

C26H34O7 — CID 14180324

IUPACethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCCCc2c(C)c(OC)c(OC)c(OC)c2OC)cc1
InChIInChI=1S/C26H34O7/c1-7-32-22(27)16-13-19-11-14-20(15-12-19)33-17-9-8-10-21-18(2)23(28-3)25(30-5)26(31-6)24(21)29-4/h11-16H,7-10,17H2,1-6H3/b16-13+
InChIKeyBFAJNZUEKZWOAR-DTQAZKPQSA-N
MW458.55 g/mol
LogP5.01
Rot. Bonds13

About ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate

ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate (PubChem CID 14180324) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate
PubChem CID14180324
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Nameethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCCCc2c(C)c(OC)c(OC)c(OC)c2OC)cc1
InChIInChI=1S/C26H34O7/c1-7-32-22(27)16-13-19-11-14-20(15-12-19)33-17-9-8-10-21-18(2)23(28-3)25(30-5)26(31-6)24(21)29-4/h11-16H,7-10,17H2,1-6H3/b16-13+
InChIKeyBFAJNZUEKZWOAR-DTQAZKPQSA-N
XLogP5.01
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
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

butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
CID 67562545
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate (CID 14180324) is ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCCCCc2c(C)c(OC)c(OC)c(OC)c2OC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate?
The InChIKey is BFAJNZUEKZWOAR-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H34O7/c1-7-32-22(27)16-13-19-11-14-20(15-12-19)33-17-9-8-10-21-18(2)23(28-3)25(30-5)26(31-6)24(21)29-4/h11-16H,7-10,17H2,1-6H3/b16-13+.
What are the key properties of ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate has a molecular weight of 458.55 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 14180324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).