[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate

C27H30O9 — CID 141091325

IUPAC[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccc(C(=O)c2ccc(OCC(O)COC(=O)C=CC)cc2)cc1
InChIInChI=1S/C27H30O9/c1-3-5-25(30)35-17-21(28)15-33-23-11-7-19(8-12-23)27(32)20-9-13-24(14-10-20)34-16-22(29)18-36-26(31)6-4-2/h3-14,21-22,28-29H,15-18H2,1-2H3
InChIKeyGJJGKWFWFQSTNG-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.64
Rot. Bonds14

About [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate

[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 141091325) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
PubChem CID141091325
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccc(C(=O)c2ccc(OCC(O)COC(=O)C=CC)cc2)cc1
InChIInChI=1S/C27H30O9/c1-3-5-25(30)35-17-21(28)15-33-23-11-7-19(8-12-23)27(32)20-9-13-24(14-10-20)34-16-22(29)18-36-26(31)6-4-2/h3-14,21-22,28-29H,15-18H2,1-2H3
InChIKeyGJJGKWFWFQSTNG-UHFFFAOYSA-N
XLogP2.64
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate
CID 166979121
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
CID 70517593
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate (CID 141091325) is [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COc1ccc(C(=O)c2ccc(OCC(O)COC(=O)C=CC)cc2)cc1.
What is the InChIKey of [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The InChIKey is GJJGKWFWFQSTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9/c1-3-5-25(30)35-17-21(28)15-33-23-11-7-19(8-12-23)27(32)20-9-13-24(14-10-20)34-16-22(29)18-36-26(31)6-4-2/h3-14,21-22,28-29H,15-18H2,1-2H3.
What are the key properties of [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate?
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 498.53 g/mol, XLogP of 2.64, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 141091325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).