1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol

C44H38O3 — CID 141075577

IUPAC1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol
SMILESCC(O)c1cccc(/C=C/c2ccccc2)c1-c1ccc(Oc2ccc(-c3c(/C=C/c4ccccc4)cccc3C(C)O)cc2)cc1
InChIInChI=1S/C44H38O3/c1-31(45)41-17-9-15-35(21-19-33-11-5-3-6-12-33)43(41)37-23-27-39(28-24-37)47-40-29-25-38(26-30-40)44-36(16-10-18-42(44)32(2)46)22-20-34-13-7-4-8-14-34/h3-32,45-46H,1-2H3/b21-19+,22-20+
InChIKeyJJZRXTFFFJFBEZ-FLFKKZLDSA-N
MW614.79 g/mol
LogP11.26
Rot. Bonds10

About 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol

1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol (PubChem CID 141075577) has the molecular formula C44H38O3 and a molecular weight of 614.79 g/mol. Its IUPAC name is 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol
PubChem CID141075577
Molecular FormulaC44H38O3
Molecular Weight614.79 g/mol
Exact Mass614.28
IUPAC Name1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol
SMILESCC(O)c1cccc(/C=C/c2ccccc2)c1-c1ccc(Oc2ccc(-c3c(/C=C/c4ccccc4)cccc3C(C)O)cc2)cc1
InChIInChI=1S/C44H38O3/c1-31(45)41-17-9-15-35(21-19-33-11-5-3-6-12-33)43(41)37-23-27-39(28-24-37)47-40-29-25-38(26-30-40)44-36(16-10-18-42(44)32(2)46)22-20-34-13-7-4-8-14-34/h3-32,45-46H,1-2H3/b21-19+,22-20+
InChIKeyJJZRXTFFFJFBEZ-FLFKKZLDSA-N
XLogP11.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-phenylethenyl]phenyl]methanediol
CID 23212079
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
1-(dichloromethyl)-2-[(E)-2-phenylethenyl]benzene
CID 139836196
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
1-[3-(hydroxymethyl)-2-phenylphenyl]ethanol
CID 173050837
1-(2-methyl-4-phenoxyphenyl)ethanol
CID 82264634
1-[2-[(E)-2-phenylethenyl]phenyl]propan-2-ol
CID 158078399
1-[(E)-2-phenylethenyl]-4-propan-2-yloxybenzene
CID 168849749
(E,2S,3R)-3-methyl-6-(4-phenoxyphenyl)hex-5-en-2-ol
CID 58883202
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
1-(1-hydroxyethylsulfanyl)ethanol;phenoxybenzene
CID 21117107

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol?
The IUPAC name of 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol (CID 141075577) is 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol?
The canonical SMILES for 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol is CC(O)c1cccc(/C=C/c2ccccc2)c1-c1ccc(Oc2ccc(-c3c(/C=C/c4ccccc4)cccc3C(C)O)cc2)cc1.
What is the InChIKey of 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol?
The InChIKey is JJZRXTFFFJFBEZ-FLFKKZLDSA-N. The full InChI is InChI=1S/C44H38O3/c1-31(45)41-17-9-15-35(21-19-33-11-5-3-6-12-33)43(41)37-23-27-39(28-24-37)47-40-29-25-38(26-30-40)44-36(16-10-18-42(44)32(2)46)22-20-34-13-7-4-8-14-34/h3-32,45-46H,1-2H3/b21-19+,22-20+.
What are the key properties of 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol?
1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol has a molecular weight of 614.79 g/mol, XLogP of 11.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[2-(1-hydroxyethyl)-6-[(E)-2-phenylethenyl]phenyl]phenoxy]phenyl]-3-[(E)-2-phenylethenyl]phenyl]ethanol is sourced from PubChem (CID 141075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).