[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate

C33H30O6 — CID 148983467

IUPAC[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(C(=C)C)c3)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C33H30O6/c1-19(2)27-17-25(13-15-28(27)37-31(34)20(3)4)23-9-11-24(12-10-23)26-14-16-29(38-32(35)21(5)6)30(18-26)39-33(36)22(7)8/h9-18H,1,3,5,7H2,2,4,6,8H3
InChIKeyPWESAIQECNEWKL-UHFFFAOYSA-N
MW522.60 g/mol
LogP7.50
Rot. Bonds9

About [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate (PubChem CID 148983467) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
PubChem CID148983467
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(C(=C)C)c3)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C33H30O6/c1-19(2)27-17-25(13-15-28(27)37-31(34)20(3)4)23-9-11-24(12-10-23)26-14-16-29(38-32(35)21(5)6)30(18-26)39-33(36)22(7)8/h9-18H,1,3,5,7H2,2,4,6,8H3
InChIKeyPWESAIQECNEWKL-UHFFFAOYSA-N
XLogP7.50
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 ≤ 57.50
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'}

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Related Compounds

[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate
CID 161197978
[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 138462496
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130281135
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
CID 146514183
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate (CID 148983467) is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(C(=C)C)c3)cc2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate?
The InChIKey is PWESAIQECNEWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O6/c1-19(2)27-17-25(13-15-28(27)37-31(34)20(3)4)23-9-11-24(12-10-23)26-14-16-29(38-32(35)21(5)6)30(18-26)39-33(36)22(7)8/h9-18H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate?
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate has a molecular weight of 522.60 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 148983467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).