[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate

C28H32O7 — CID 70290865

IUPAC[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C28H32O7/c1-4-5-6-7-18-32-24-15-11-23(12-16-24)28(31)35-25-13-8-22(9-14-25)10-17-26(29)33-19-20-34-27(30)21(2)3/h8-17H,2,4-7,18-20H2,1,3H3/b17-10+
InChIKeyIJQWIKYKIJYDNV-LICLKQGHSA-N
MW480.56 g/mol
LogP5.54
Rot. Bonds14

About [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate

[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate (PubChem CID 70290865) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
PubChem CID70290865
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C28H32O7/c1-4-5-6-7-18-32-24-15-11-23(12-16-24)28(31)35-25-13-8-22(9-14-25)10-17-26(29)33-19-20-34-27(30)21(2)3/h8-17H,2,4-7,18-20H2,1,3H3/b17-10+
InChIKeyIJQWIKYKIJYDNV-LICLKQGHSA-N
XLogP5.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate (CID 70290865) is [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate is C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate?
The InChIKey is IJQWIKYKIJYDNV-LICLKQGHSA-N. The full InChI is InChI=1S/C28H32O7/c1-4-5-6-7-18-32-24-15-11-23(12-16-24)28(31)35-25-13-8-22(9-14-25)10-17-26(29)33-19-20-34-27(30)21(2)3/h8-17H,2,4-7,18-20H2,1,3H3/b17-10+.
What are the key properties of [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate?
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate has a molecular weight of 480.56 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 70290865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).