1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline

C33H35NO4 — CID 173452829

IUPAC1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C=CC=Cc2ccc(OC)cc2)cc1.COc1ccc(Cc2cc(OC)ccc2N)cc1
InChIInChI=1S/C18H18O2.C15H17NO2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16;1-17-13-5-3-11(4-6-13)9-12-10-14(18-2)7-8-15(12)16/h3-14H,1-2H3;3-8,10H,9,16H2,1-2H3
InChIKeyDNHZZARMIWMOHK-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.31
Rot. Bonds9

About 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline

1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline (PubChem CID 173452829) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline
PubChem CID173452829
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C=CC=Cc2ccc(OC)cc2)cc1.COc1ccc(Cc2cc(OC)ccc2N)cc1
InChIInChI=1S/C18H18O2.C15H17NO2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16;1-17-13-5-3-11(4-6-13)9-12-10-14(18-2)7-8-15(12)16/h3-14H,1-2H3;3-8,10H,9,16H2,1-2H3
InChIKeyDNHZZARMIWMOHK-UHFFFAOYSA-N
XLogP7.31
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 105489347
4-methoxy-2-(pyridin-4-ylmethyl)aniline
CID 105467827
4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline
CID 105455338
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
5-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 18794484
4-[(2,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 39359260
4-[(4-methoxy-2-methylphenyl)methyl]aniline
CID 90158561
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline (CID 173452829) is 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline is COc1ccc(C=CC=Cc2ccc(OC)cc2)cc1.COc1ccc(Cc2cc(OC)ccc2N)cc1.
What is the InChIKey of 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is DNHZZARMIWMOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C15H17NO2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16;1-17-13-5-3-11(4-6-13)9-12-10-14(18-2)7-8-15(12)16/h3-14H,1-2H3;3-8,10H,9,16H2,1-2H3.
What are the key properties of 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline?
1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 509.65 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-(4-methoxyphenyl)buta-1,3-dienyl]benzene;4-methoxy-2-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 173452829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).