[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate

C28H28O11 — CID 118198272

IUPAC[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Oc1ccc(C(=O)C(OC)(OC)c2ccc(OC(=O)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H28O11/c1-17(2)26(32)36-15-23(29)38-21-11-7-19(8-12-21)25(31)28(34-5,35-6)20-9-13-22(14-10-20)39-24(30)16-37-27(33)18(3)4/h7-14H,1,3,15-16H2,2,4-6H3
InChIKeyUBLREWNESUBGKS-UHFFFAOYSA-N
MW540.52 g/mol
LogP3.06
Rot. Bonds13

About [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 118198272) has the molecular formula C28H28O11 and a molecular weight of 540.52 g/mol. Its IUPAC name is [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID118198272
Molecular FormulaC28H28O11
Molecular Weight540.52 g/mol
Exact Mass540.16
IUPAC Name[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Oc1ccc(C(=O)C(OC)(OC)c2ccc(OC(=O)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H28O11/c1-17(2)26(32)36-15-23(29)38-21-11-7-19(8-12-21)25(31)28(34-5,35-6)20-9-13-22(14-10-20)39-24(30)16-37-27(33)18(3)4/h7-14H,1,3,15-16H2,2,4-6H3
InChIKeyUBLREWNESUBGKS-UHFFFAOYSA-N
XLogP3.06
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate
CID 138517299
12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
CID 129036125
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159160095
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
[2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;yttrium
CID 59524626
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
[4-(2-methoxy-1-oxo-1-phenylpropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 100944603
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
CID 154612738
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 169033995
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 118198272) is [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)Oc1ccc(C(=O)C(OC)(OC)c2ccc(OC(=O)COC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is UBLREWNESUBGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O11/c1-17(2)26(32)36-15-23(29)38-21-11-7-19(8-12-21)25(31)28(34-5,35-6)20-9-13-22(14-10-20)39-24(30)16-37-27(33)18(3)4/h7-14H,1,3,15-16H2,2,4-6H3.
What are the key properties of [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 540.52 g/mol, XLogP of 3.06, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118198272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).