[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate

C30H30O7 — CID 135163247

IUPAC[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1
InChIInChI=1S/C30H30O7/c1-18(2)28(31)34-17-35-30(33)37-25-13-9-23(10-14-25)27-16-20(5)26(15-21(27)6)22-7-11-24(12-8-22)36-29(32)19(3)4/h7-16,30,33H,1,3,17H2,2,4-6H3
InChIKeyYXBHLHMZYGAZBH-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.87
Rot. Bonds10

About [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate

[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate (PubChem CID 135163247) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate
PubChem CID135163247
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1
InChIInChI=1S/C30H30O7/c1-18(2)28(31)34-17-35-30(33)37-25-13-9-23(10-14-25)27-16-20(5)26(15-21(27)6)22-7-11-24(12-8-22)36-29(32)19(3)4/h7-16,30,33H,1,3,17H2,2,4-6H3
InChIKeyYXBHLHMZYGAZBH-UHFFFAOYSA-N
XLogP5.87
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate
CID 135163084
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118975635
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 170273714
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
CID 146664163
[hydroxy-(4-methylphenoxy)methyl] 2-methylprop-2-enoate
CID 135269778

Frequently Asked Questions

What is the IUPAC name of [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate (CID 135163247) is [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1.
What is the InChIKey of [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate?
The InChIKey is YXBHLHMZYGAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-18(2)28(31)34-17-35-30(33)37-25-13-9-23(10-14-25)27-16-20(5)26(15-21(27)6)22-7-11-24(12-8-22)36-29(32)19(3)4/h7-16,30,33H,1,3,17H2,2,4-6H3.
What are the key properties of [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate?
[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate has a molecular weight of 502.56 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 135163247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).