1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene

C31H36O — CID 54180603

IUPAC1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene
SMILESC=CCc1ccc(CCc2ccc(CCc3ccccc3COCC=CCC)cc2)cc1
InChIInChI=1S/C31H36O/c1-3-5-8-24-32-25-31-11-7-6-10-30(31)23-22-29-20-18-28(19-21-29)17-16-27-14-12-26(9-4-2)13-15-27/h4-8,10-15,18-21H,2-3,9,16-17,22-25H2,1H3
InChIKeyPBNBDYPIQOUVGO-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.47
Rot. Bonds13

About 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene

1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene (PubChem CID 54180603) has the molecular formula C31H36O and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene
PubChem CID54180603
Molecular FormulaC31H36O
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene
SMILESC=CCc1ccc(CCc2ccc(CCc3ccccc3COCC=CCC)cc2)cc1
InChIInChI=1S/C31H36O/c1-3-5-8-24-32-25-31-11-7-6-10-30(31)23-22-29-20-18-28(19-21-29)17-16-27-14-12-26(9-4-2)13-15-27/h4-8,10-15,18-21H,2-3,9,16-17,22-25H2,1H3
InChIKeyPBNBDYPIQOUVGO-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene?
The IUPAC name of 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene (CID 54180603) is 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene.
What is the SMILES notation for 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene is C=CCc1ccc(CCc2ccc(CCc3ccccc3COCC=CCC)cc2)cc1.
What is the InChIKey of 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene?
The InChIKey is PBNBDYPIQOUVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O/c1-3-5-8-24-32-25-31-11-7-6-10-30(31)23-22-29-20-18-28(19-21-29)17-16-27-14-12-26(9-4-2)13-15-27/h4-8,10-15,18-21H,2-3,9,16-17,22-25H2,1H3.
What are the key properties of 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene?
1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene has a molecular weight of 424.63 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-2-enoxymethyl)-2-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzene is sourced from PubChem (CID 54180603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).