2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate

C55H52O9 — CID 158887483

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate
SMILESC=C(C)C(=C)Oc1ccc(-c2ccc(-c3ccc(OC(C)C(=C)C)cc3)c(OC(=C)C(=C)C)c2)cc1.C=CC(=O)O/C=C\Oc1ccc(-c2ccc(O/C=C\OC(=O)C=C)cc2)cc1
InChIInChI=1S/C33H34O3.C22H18O6/c1-21(2)24(7)34-30-15-10-27(11-16-30)29-14-19-32(33(20-29)36-26(9)23(5)6)28-12-17-31(18-13-28)35-25(8)22(3)4;1-3-21(23)27-15-13-25-19-9-5-17(6-10-19)18-7-11-20(12-8-18)26-14-16-28-22(24)4-2/h10-20,25H,1,3,5,7,9H2,2,4,6,8H3;3-16H,1-2H2/b;15-13-,16-14-
InChIKeyJDUVDDPQWSEEAJ-JWZYDWKDSA-N
MW857.01 g/mol
LogP13.81
Rot. Bonds20

About 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate

2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate (PubChem CID 158887483) has the molecular formula C55H52O9 and a molecular weight of 857.01 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate
PubChem CID158887483
Molecular FormulaC55H52O9
Molecular Weight857.01 g/mol
Exact Mass856.36
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate
SMILESC=C(C)C(=C)Oc1ccc(-c2ccc(-c3ccc(OC(C)C(=C)C)cc3)c(OC(=C)C(=C)C)c2)cc1.C=CC(=O)O/C=C\Oc1ccc(-c2ccc(O/C=C\OC(=O)C=C)cc2)cc1
InChIInChI=1S/C33H34O3.C22H18O6/c1-21(2)24(7)34-30-15-10-27(11-16-30)29-14-19-32(33(20-29)36-26(9)23(5)6)28-12-17-31(18-13-28)35-25(8)22(3)4;1-3-21(23)27-15-13-25-19-9-5-17(6-10-19)18-7-11-20(12-8-18)26-14-16-28-22(24)4-2/h10-20,25H,1,3,5,7,9H2,2,4,6,8H3;3-16H,1-2H2/b;15-13-,16-14-
InChIKeyJDUVDDPQWSEEAJ-JWZYDWKDSA-N
XLogP13.81
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate with MolForge

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Related Compounds

2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123925942
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[(Z)-2-[4-[3-amino-4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenyl]phenoxy]ethenyl] prop-2-enoate
CID 163422530
2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123969143
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
2-[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123487127
2-[6-(4-prop-2-enoyloxyphenyl)naphthalen-2-yl]oxyethenyl 2-methylprop-2-enoate
CID 123781400
2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123353199
2-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123899301
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
CID 123254535

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate (CID 158887483) is 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate is C=C(C)C(=C)Oc1ccc(-c2ccc(-c3ccc(OC(C)C(=C)C)cc3)c(OC(=C)C(=C)C)c2)cc1.C=CC(=O)O/C=C\Oc1ccc(-c2ccc(O/C=C\OC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate?
The InChIKey is JDUVDDPQWSEEAJ-JWZYDWKDSA-N. The full InChI is InChI=1S/C33H34O3.C22H18O6/c1-21(2)24(7)34-30-15-10-27(11-16-30)29-14-19-32(33(20-29)36-26(9)23(5)6)28-12-17-31(18-13-28)35-25(8)22(3)4;1-3-21(23)27-15-13-25-19-9-5-17(6-10-19)18-7-11-20(12-8-18)26-14-16-28-22(24)4-2/h10-20,25H,1,3,5,7,9H2,2,4,6,8H3;3-16H,1-2H2/b;15-13-,16-14-.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate?
2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate has a molecular weight of 857.01 g/mol, XLogP of 13.81, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]-1-[4-(3-methylbut-3-en-2-yloxy)phenyl]benzene;[(Z)-2-[4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenoxy]ethenyl] prop-2-enoate is sourced from PubChem (CID 158887483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).