3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one

C38H34O5 — CID 70348291

IUPAC3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc(OCCC=COC=CCCOc2ccc(C(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C38H34O5/c39-37(25-15-31-11-3-1-4-12-31)33-17-21-35(22-18-33)42-29-9-7-27-41-28-8-10-30-43-36-23-19-34(20-24-36)38(40)26-16-32-13-5-2-6-14-32/h1-8,11-28H,9-10,29-30H2
InChIKeyHISLLSOHOZHREX-UHFFFAOYSA-N
MW570.69 g/mol
LogP8.76
Rot. Bonds16

About 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one

3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one (PubChem CID 70348291) has the molecular formula C38H34O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one
PubChem CID70348291
Molecular FormulaC38H34O5
Molecular Weight570.69 g/mol
Exact Mass570.24
IUPAC Name3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc(OCCC=COC=CCCOc2ccc(C(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C38H34O5/c39-37(25-15-31-11-3-1-4-12-31)33-17-21-35(22-18-33)42-29-9-7-27-41-28-8-10-30-43-36-23-19-34(20-24-36)38(40)26-16-32-13-5-2-6-14-32/h1-8,11-28H,9-10,29-30H2
InChIKeyHISLLSOHOZHREX-UHFFFAOYSA-N
XLogP8.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one (CID 70348291) is 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one is O=C(C=Cc1ccccc1)c1ccc(OCCC=COC=CCCOc2ccc(C(=O)C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one?
The InChIKey is HISLLSOHOZHREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O5/c39-37(25-15-31-11-3-1-4-12-31)33-17-21-35(22-18-33)42-29-9-7-27-41-28-8-10-30-43-36-23-19-34(20-24-36)38(40)26-16-32-13-5-2-6-14-32/h1-8,11-28H,9-10,29-30H2.
What are the key properties of 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one?
3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one has a molecular weight of 570.69 g/mol, XLogP of 8.76, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 70348291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).