4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate

C31H28O6 — CID 154625023

IUPAC4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)c(C)c1
InChIInChI=1S/C31H28O6/c1-20(2)30(33)37-27-16-17-28(21(3)18-27)25-12-8-23(9-13-25)6-7-24-10-14-26(15-11-24)36-31(34)22(4)19-29(32)35-5/h6-18H,1,4,19H2,2-3,5H3/b7-6+
InChIKeyQHHKCUMPSNDWIU-VOTSOKGWSA-N
MW496.56 g/mol
LogP6.34
Rot. Bonds9

About 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate (PubChem CID 154625023) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
PubChem CID154625023
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)c(C)c1
InChIInChI=1S/C31H28O6/c1-20(2)30(33)37-27-16-17-28(21(3)18-27)25-12-8-23(9-13-25)6-7-24-10-14-26(15-11-24)36-31(34)22(4)19-29(32)35-5/h6-18H,1,4,19H2,2-3,5H3/b7-6+
InChIKeyQHHKCUMPSNDWIU-VOTSOKGWSA-N
XLogP6.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.34
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-[(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-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[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-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534
4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154625041
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[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-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate (CID 154625023) is 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate is C=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)c(C)c1.
What is the InChIKey of 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is QHHKCUMPSNDWIU-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H28O6/c1-20(2)30(33)37-27-16-17-28(21(3)18-27)25-12-8-23(9-13-25)6-7-24-10-14-26(15-11-24)36-31(34)22(4)19-29(32)35-5/h6-18H,1,4,19H2,2-3,5H3/b7-6+.
What are the key properties of 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 496.56 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).