[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C21H20O7 — CID 102101755

IUPAC[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Oc1ccc(C=O)cc1)C(O)COc1ccc(C=O)cc1
InChIInChI=1S/C21H20O7/c1-14(2)20(25)28-21(27-18-9-5-16(12-23)6-10-18)19(24)13-26-17-7-3-15(11-22)4-8-17/h3-12,19,21,24H,1,13H2,2H3
InChIKeyYPAMAPWOCADZCL-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.58
Rot. Bonds10

About [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 102101755) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID102101755
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Oc1ccc(C=O)cc1)C(O)COc1ccc(C=O)cc1
InChIInChI=1S/C21H20O7/c1-14(2)20(25)28-21(27-18-9-5-16(12-23)6-10-18)19(24)13-26-17-7-3-15(11-22)4-8-17/h3-12,19,21,24H,1,13H2,2H3
InChIKeyYPAMAPWOCADZCL-UHFFFAOYSA-N
XLogP2.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
2-(4-formylphenoxy)-3-methoxypropanoic acid
CID 103224047
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720
[hydroxy-(4-methylphenoxy)methyl] 2-methylprop-2-enoate
CID 135269778
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 102101755) is [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(Oc1ccc(C=O)cc1)C(O)COc1ccc(C=O)cc1.
What is the InChIKey of [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is YPAMAPWOCADZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-14(2)20(25)28-21(27-18-9-5-16(12-23)6-10-18)19(24)13-26-17-7-3-15(11-22)4-8-17/h3-12,19,21,24H,1,13H2,2H3.
What are the key properties of [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-formylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 102101755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).