2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane

C33H38O5 — CID 151298833

IUPAC2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane
SMILESCCC(=C(c1ccc(OCCCC2OCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1
InChIInChI=1S/C33H38O5/c1-2-30(25-9-4-3-5-10-25)33(27-15-19-29(20-16-27)38-32-11-6-7-21-35-32)26-13-17-28(18-14-26)34-22-8-12-31-36-23-24-37-31/h3-5,9-10,13-20,31-32H,2,6-8,11-12,21-24H2,1H3
InChIKeyOBZLKSHBNYZFSX-UHFFFAOYSA-N
MW514.66 g/mol
LogP7.49
Rot. Bonds11

About 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane

2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane (PubChem CID 151298833) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane
PubChem CID151298833
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane
SMILESCCC(=C(c1ccc(OCCCC2OCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1
InChIInChI=1S/C33H38O5/c1-2-30(25-9-4-3-5-10-25)33(27-15-19-29(20-16-27)38-32-11-6-7-21-35-32)26-13-17-28(18-14-26)34-22-8-12-31-36-23-24-37-31/h3-5,9-10,13-20,31-32H,2,6-8,11-12,21-24H2,1H3
InChIKeyOBZLKSHBNYZFSX-UHFFFAOYSA-N
XLogP7.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane?
The IUPAC name of 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane (CID 151298833) is 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane is CCC(=C(c1ccc(OCCCC2OCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane?
The InChIKey is OBZLKSHBNYZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O5/c1-2-30(25-9-4-3-5-10-25)33(27-15-19-29(20-16-27)38-32-11-6-7-21-35-32)26-13-17-28(18-14-26)34-22-8-12-31-36-23-24-37-31/h3-5,9-10,13-20,31-32H,2,6-8,11-12,21-24H2,1H3.
What are the key properties of 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane?
2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane has a molecular weight of 514.66 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane is sourced from PubChem (CID 151298833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).