[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

C33H30O6 — CID 118975635

IUPAC[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C/c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C33H30O6/c1-20(2)31(34)37-27-14-9-24(10-15-27)8-11-26-18-23(7)29(19-30(26)39-33(36)22(5)6)25-12-16-28(17-13-25)38-32(35)21(3)4/h8-19H,1,3,5H2,2,4,6-7H3/b11-8+
InChIKeyOQLSWRQIINEQPB-DHZHZOJOSA-N
MW522.60 g/mol
LogP7.28
Rot. Bonds9

About [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118975635) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118975635
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C/c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C33H30O6/c1-20(2)31(34)37-27-14-9-24(10-15-27)8-11-26-18-23(7)29(19-30(26)39-33(36)22(5)6)25-12-16-28(17-13-25)38-32(35)21(3)4/h8-19H,1,3,5H2,2,4,6-7H3/b11-8+
InChIKeyOQLSWRQIINEQPB-DHZHZOJOSA-N
XLogP7.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907437
[4-[(E)-2-[2,5-bis(2,2-difluoroethenoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907439
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 144737094
4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
CID 154625023
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate
CID 118975620
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [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) is [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/C=C/c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is OQLSWRQIINEQPB-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H30O6/c1-20(2)31(34)37-27-14-9-24(10-15-27)8-11-26-18-23(7)29(19-30(26)39-33(36)22(5)6)25-12-16-28(17-13-25)38-32(35)21(3)4/h8-19H,1,3,5H2,2,4,6-7H3/b11-8+.
What are the key properties of [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 522.60 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).