2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol

C57H44O7 — CID 167172806

IUPAC2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol
SMILESC#C/C=C\C(=C/CC(c1ccc(C(c2cc(-c3ccc(O)cc3)ccc2O)c2cc(-c3ccc(O)cc3)ccc2O)cc1)c1cc(-c2ccc(O)cc2)ccc1O)c1ccc(O)cc1
InChIInChI=1S/C57H44O7/c1-2-3-4-36(37-9-21-46(58)22-10-37)17-29-50(51-33-43(18-30-54(51)62)38-11-23-47(59)24-12-38)41-5-7-42(8-6-41)57(52-34-44(19-31-55(52)63)39-13-25-48(60)26-14-39)53-35-45(20-32-56(53)64)40-15-27-49(61)28-16-40/h1,3-28,30-35,50,57-64H,29H2/b4-3-,36-17+
InChIKeyCEADLIVGGJWBBR-RZBNCNEKSA-N
MW840.97 g/mol
LogP12.60
Rot. Bonds12

About 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol

2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol (PubChem CID 167172806) has the molecular formula C57H44O7 and a molecular weight of 840.97 g/mol. Its IUPAC name is 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol.

Molecular Properties

Compound Name2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol
PubChem CID167172806
Molecular FormulaC57H44O7
Molecular Weight840.97 g/mol
Exact Mass840.31
IUPAC Name2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol
SMILESC#C/C=C\C(=C/CC(c1ccc(C(c2cc(-c3ccc(O)cc3)ccc2O)c2cc(-c3ccc(O)cc3)ccc2O)cc1)c1cc(-c2ccc(O)cc2)ccc1O)c1ccc(O)cc1
InChIInChI=1S/C57H44O7/c1-2-3-4-36(37-9-21-46(58)22-10-37)17-29-50(51-33-43(18-30-54(51)62)38-11-23-47(59)24-12-38)41-5-7-42(8-6-41)57(52-34-44(19-31-55(52)63)39-13-25-48(60)26-14-39)53-35-45(20-32-56(53)64)40-15-27-49(61)28-16-40/h1,3-28,30-35,50,57-64H,29H2/b4-3-,36-17+
InChIKeyCEADLIVGGJWBBR-RZBNCNEKSA-N
XLogP12.60
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 512.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol?
The IUPAC name of 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol (CID 167172806) is 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol.
What is the SMILES notation for 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol?
The canonical SMILES for 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol is C#C/C=C\C(=C/CC(c1ccc(C(c2cc(-c3ccc(O)cc3)ccc2O)c2cc(-c3ccc(O)cc3)ccc2O)cc1)c1cc(-c2ccc(O)cc2)ccc1O)c1ccc(O)cc1.
What is the InChIKey of 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol?
The InChIKey is CEADLIVGGJWBBR-RZBNCNEKSA-N. The full InChI is InChI=1S/C57H44O7/c1-2-3-4-36(37-9-21-46(58)22-10-37)17-29-50(51-33-43(18-30-54(51)62)38-11-23-47(59)24-12-38)41-5-7-42(8-6-41)57(52-34-44(19-31-55(52)63)39-13-25-48(60)26-14-39)53-35-45(20-32-56(53)64)40-15-27-49(61)28-16-40/h1,3-28,30-35,50,57-64H,29H2/b4-3-,36-17+.
What are the key properties of 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol?
2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol has a molecular weight of 840.97 g/mol, XLogP of 12.60, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-1-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]-4-(4-hydroxyphenyl)octa-3,5-dien-7-ynyl]-4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 167172806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).