2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol

C31H34O4 — CID 134200193

IUPAC2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
SMILESC=C/C=C(\C=C/C)c1ccc(C(C)(c2ccc(OCCO)cc2)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C31H34O4/c1-4-6-24(7-5-2)25-8-10-26(11-9-25)31(3,27-12-16-29(17-13-27)34-22-20-32)28-14-18-30(19-15-28)35-23-21-33/h4-19,32-33H,1,20-23H2,2-3H3/b7-5-,24-6+
InChIKeySRPUIDCVKOLQHP-JOMVPBRISA-N
MW470.61 g/mol
LogP5.93
Rot. Bonds12

About 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol

2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol (PubChem CID 134200193) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
PubChem CID134200193
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
SMILESC=C/C=C(\C=C/C)c1ccc(C(C)(c2ccc(OCCO)cc2)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C31H34O4/c1-4-6-24(7-5-2)25-8-10-26(11-9-25)31(3,27-12-16-29(17-13-27)34-22-20-32)28-14-18-30(19-15-28)35-23-21-33/h4-19,32-33H,1,20-23H2,2-3H3/b7-5-,24-6+
InChIKeySRPUIDCVKOLQHP-JOMVPBRISA-N
XLogP5.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
CID 102322875
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
1-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-ol
CID 147108243
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
CID 170956162
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-propylbenzamide
CID 142960008
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
2-(4-prop-1-enylphenoxy)ethanol
CID 54412247
2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829
4-tert-butyl-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 14698589
CID 162335780
CID 162335780
2-[4-(1-bromo-2-methylprop-1-enyl)phenoxy]ethanol
CID 15122292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol (CID 134200193) is 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol is C=C/C=C(\C=C/C)c1ccc(C(C)(c2ccc(OCCO)cc2)c2ccc(OCCO)cc2)cc1.
What is the InChIKey of 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol?
The InChIKey is SRPUIDCVKOLQHP-JOMVPBRISA-N. The full InChI is InChI=1S/C31H34O4/c1-4-6-24(7-5-2)25-8-10-26(11-9-25)31(3,27-12-16-29(17-13-27)34-22-20-32)28-14-18-30(19-15-28)35-23-21-33/h4-19,32-33H,1,20-23H2,2-3H3/b7-5-,24-6+.
What are the key properties of 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol?
2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol has a molecular weight of 470.61 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol is sourced from PubChem (CID 134200193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).