4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate

C32H30O9 — CID 154625022

IUPAC4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC)c(C)c3)cc2)cc1
InChIInChI=1S/C32H30O9/c1-20(2)30(34)39-17-16-38-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)40-27-14-15-28(21(3)18-27)41-31(35)22(4)19-29(33)37-5/h6-15,18H,1,4,16-17,19H2,2-3,5H3
InChIKeyVVAMZTJTYHQSPU-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.40
Rot. Bonds12

About 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate (PubChem CID 154625022) has the molecular formula C32H30O9 and a molecular weight of 558.58 g/mol. Its IUPAC name is 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
PubChem CID154625022
Molecular FormulaC32H30O9
Molecular Weight558.58 g/mol
Exact Mass558.19
IUPAC Name4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC)c(C)c3)cc2)cc1
InChIInChI=1S/C32H30O9/c1-20(2)30(34)39-17-16-38-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)40-27-14-15-28(21(3)18-27)41-31(35)22(4)19-29(33)37-5/h6-15,18H,1,4,16-17,19H2,2-3,5H3
InChIKeyVVAMZTJTYHQSPU-UHFFFAOYSA-N
XLogP5.40
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154625205
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
CID 58939391
[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate (CID 154625022) is 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC)c(C)c3)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The InChIKey is VVAMZTJTYHQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O9/c1-20(2)30(34)39-17-16-38-26-12-10-24(11-13-26)23-6-8-25(9-7-23)32(36)40-27-14-15-28(21(3)18-27)41-31(35)22(4)19-29(33)37-5/h6-15,18H,1,4,16-17,19H2,2-3,5H3.
What are the key properties of 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate has a molecular weight of 558.58 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).