1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate

C39H38O11 — CID 163577859

IUPAC1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate
SMILESC=CC(=O)CCCOC(=O)CCC(=O)OCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C39H38O11/c1-3-32(40)6-5-25-46-36(42)21-22-37(43)48-27-24-39(45)50-34-18-14-31(15-19-34)30-12-7-28(8-13-30)11-20-38(44)49-33-16-9-29(10-17-33)23-26-47-35(41)4-2/h3-4,7-20H,1-2,5-6,21-27H2/b20-11+
InChIKeyGFBFESBXYZNILA-RGVLZGJSSA-N
MW682.72 g/mol
LogP5.94
Rot. Bonds20

About 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate

1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate (PubChem CID 163577859) has the molecular formula C39H38O11 and a molecular weight of 682.72 g/mol. Its IUPAC name is 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate.

Molecular Properties

Compound Name1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate
PubChem CID163577859
Molecular FormulaC39H38O11
Molecular Weight682.72 g/mol
Exact Mass682.24
IUPAC Name1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate
SMILESC=CC(=O)CCCOC(=O)CCC(=O)OCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C39H38O11/c1-3-32(40)6-5-25-46-36(42)21-22-37(43)48-27-24-39(45)50-34-18-14-31(15-19-34)30-12-7-28(8-13-30)11-20-38(44)49-33-16-9-29(10-17-33)23-26-47-35(41)4-2/h3-4,7-20H,1-2,5-6,21-27H2/b20-11+
InChIKeyGFBFESBXYZNILA-RGVLZGJSSA-N
XLogP5.94
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate with MolForge

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Related Compounds

2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
CID 68642304
(4-phenylphenyl) 3-prop-2-enoyloxypropanoate
CID 171768556
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
CID 144983591
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
CID 90337436
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate?
The IUPAC name of 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate (CID 163577859) is 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate.
What is the SMILES notation for 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate?
The canonical SMILES for 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate is C=CC(=O)CCCOC(=O)CCC(=O)OCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate?
The InChIKey is GFBFESBXYZNILA-RGVLZGJSSA-N. The full InChI is InChI=1S/C39H38O11/c1-3-32(40)6-5-25-46-36(42)21-22-37(43)48-27-24-39(45)50-34-18-14-31(15-19-34)30-12-7-28(8-13-30)11-20-38(44)49-33-16-9-29(10-17-33)23-26-47-35(41)4-2/h3-4,7-20H,1-2,5-6,21-27H2/b20-11+.
What are the key properties of 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate?
1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate has a molecular weight of 682.72 g/mol, XLogP of 5.94, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate is sourced from PubChem (CID 163577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).