2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate

C29H30O12 — CID 54411581

IUPAC2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C(=O)OC)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H30O12/c1-18(2)25(30)36-14-16-38-28(33)40-22-10-6-20(7-11-22)24(27(32)35-5)21-8-12-23(13-9-21)41-29(34)39-17-15-37-26(31)19(3)4/h6-13,24H,1,3,14-17H2,2,4-5H3
InChIKeyVUMZJKYNBMILFH-UHFFFAOYSA-N
MW570.55 g/mol
LogP4.26
Rot. Bonds13

About 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate

2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate (PubChem CID 54411581) has the molecular formula C29H30O12 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
PubChem CID54411581
Molecular FormulaC29H30O12
Molecular Weight570.55 g/mol
Exact Mass570.17
IUPAC Name2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C(=O)OC)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H30O12/c1-18(2)25(30)36-14-16-38-28(33)40-22-10-6-20(7-11-22)24(27(32)35-5)21-8-12-23(13-9-21)41-29(34)39-17-15-37-26(31)19(3)4/h6-13,24H,1,3,14-17H2,2,4-5H3
InChIKeyVUMZJKYNBMILFH-UHFFFAOYSA-N
XLogP4.26
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
CID 89073253
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 156746845
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-[1-[4-[bis[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 58876667
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate (CID 54411581) is 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C(=O)OC)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate?
The InChIKey is VUMZJKYNBMILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O12/c1-18(2)25(30)36-14-16-38-28(33)40-22-10-6-20(7-11-22)24(27(32)35-5)21-8-12-23(13-9-21)41-29(34)39-17-15-37-26(31)19(3)4/h6-13,24H,1,3,14-17H2,2,4-5H3.
What are the key properties of 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate?
2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate has a molecular weight of 570.55 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54411581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).