2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

C40H35NO2 — CID 76816285

IUPAC2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCOc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C40H35NO2/c1-42-38-29-30-39(40(31-38)43-2)41(36-25-21-34(22-26-36)19-11-9-17-32-13-5-3-6-14-32)37-27-23-35(24-28-37)20-12-10-18-33-15-7-4-8-16-33/h3-31H,1-2H3
InChIKeyQKBRECLXUDSXRH-UHFFFAOYSA-N
MW561.73 g/mol
LogP10.63
Rot. Bonds11

About 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (PubChem CID 76816285) has the molecular formula C40H35NO2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
PubChem CID76816285
Molecular FormulaC40H35NO2
Molecular Weight561.73 g/mol
Exact Mass561.27
IUPAC Name2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCOc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C40H35NO2/c1-42-38-29-30-39(40(31-38)43-2)41(36-25-21-34(22-26-36)19-11-9-17-32-13-5-3-6-14-32)37-27-23-35(24-28-37)20-12-10-18-33-15-7-4-8-16-33/h3-31H,1-2H3
InChIKeyQKBRECLXUDSXRH-UHFFFAOYSA-N
XLogP10.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-methyl-N-phenylaniline
CID 122399149
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 123318693
2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 123820385
4-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 166938463
2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 102298250
2-methoxy-N,N-bis(4-methoxyphenyl)aniline
CID 54235747
N-(4-methoxyphenyl)-N-phenyl-4-[(E)-2-(2,4,5-trimethylphenyl)ethenyl]aniline
CID 14766504
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
2-methoxy-N,N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 154951531
3-methoxy-N-(3-methoxyphenyl)-N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]aniline
CID 69462204

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The IUPAC name of 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (CID 76816285) is 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is COc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The InChIKey is QKBRECLXUDSXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO2/c1-42-38-29-30-39(40(31-38)43-2)41(36-25-21-34(22-26-36)19-11-9-17-32-13-5-3-6-14-32)37-27-23-35(24-28-37)20-12-10-18-33-15-7-4-8-16-33/h3-31H,1-2H3.
What are the key properties of 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline has a molecular weight of 561.73 g/mol, XLogP of 10.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is sourced from PubChem (CID 76816285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).