(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile

C32H35NO3 — CID 143970098

IUPAC(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile
SMILESC=CCCCc1cc(OC)cc(OC)c1/C(CCCc1ccc(Oc2ccccc2)cc1)=C(\C)C#N
InChIInChI=1S/C32H35NO3/c1-5-6-8-13-26-21-29(34-3)22-31(35-4)32(26)30(24(2)23-33)16-11-12-25-17-19-28(20-18-25)36-27-14-9-7-10-15-27/h5,7,9-10,14-15,17-22H,1,6,8,11-13,16H2,2-4H3/b30-24+
InChIKeyVEMSZBNYJRHHTM-BGABXYSRSA-N
MW481.64 g/mol
LogP8.32
Rot. Bonds13

About (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile

(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile (PubChem CID 143970098) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile
PubChem CID143970098
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile
SMILESC=CCCCc1cc(OC)cc(OC)c1/C(CCCc1ccc(Oc2ccccc2)cc1)=C(\C)C#N
InChIInChI=1S/C32H35NO3/c1-5-6-8-13-26-21-29(34-3)22-31(35-4)32(26)30(24(2)23-33)16-11-12-25-17-19-28(20-18-25)36-27-14-9-7-10-15-27/h5,7,9-10,14-15,17-22H,1,6,8,11-13,16H2,2-4H3/b30-24+
InChIKeyVEMSZBNYJRHHTM-BGABXYSRSA-N
XLogP8.32
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile (CID 143970098) is (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile is C=CCCCc1cc(OC)cc(OC)c1/C(CCCc1ccc(Oc2ccccc2)cc1)=C(\C)C#N.
What is the InChIKey of (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile?
The InChIKey is VEMSZBNYJRHHTM-BGABXYSRSA-N. The full InChI is InChI=1S/C32H35NO3/c1-5-6-8-13-26-21-29(34-3)22-31(35-4)32(26)30(24(2)23-33)16-11-12-25-17-19-28(20-18-25)36-27-14-9-7-10-15-27/h5,7,9-10,14-15,17-22H,1,6,8,11-13,16H2,2-4H3/b30-24+.
What are the key properties of (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile?
(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile has a molecular weight of 481.64 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile is sourced from PubChem (CID 143970098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).