4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline

C28H32N2O2 — CID 24785955

IUPAC4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline
SMILESCOc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)c2)ccc1N(C)C
InChIInChI=1S/C28H32N2O2/c1-29(2)25-16-14-23(19-27(25)31-5)12-10-21-8-7-9-22(18-21)11-13-24-15-17-26(30(3)4)28(20-24)32-6/h7-20H,1-6H3/b12-10+,13-11+
InChIKeyWSRSVPOCZJUQPX-DCIPZJNNSA-N
MW428.58 g/mol
LogP6.18
Rot. Bonds8

About 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline

4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline (PubChem CID 24785955) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline
PubChem CID24785955
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline
SMILESCOc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)c2)ccc1N(C)C
InChIInChI=1S/C28H32N2O2/c1-29(2)25-16-14-23(19-27(25)31-5)12-10-21-8-7-9-22(18-21)11-13-24-15-17-26(30(3)4)28(20-24)32-6/h7-20H,1-6H3/b12-10+,13-11+
InChIKeyWSRSVPOCZJUQPX-DCIPZJNNSA-N
XLogP6.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline (CID 24785955) is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline is COc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)c2)ccc1N(C)C.
What is the InChIKey of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The InChIKey is WSRSVPOCZJUQPX-DCIPZJNNSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-29(2)25-16-14-23(19-27(25)31-5)12-10-21-8-7-9-22(18-21)11-13-24-15-17-26(30(3)4)28(20-24)32-6/h7-20H,1-6H3/b12-10+,13-11+.
What are the key properties of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline has a molecular weight of 428.58 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-3-methoxyphenyl]ethenyl]phenyl]ethenyl]-2-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 24785955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).