N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C22H30NO7P — CID 85046153

IUPACN-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCCOP(=O)(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC
InChIInChI=1S/C22H30NO7P/c1-7-29-31(24,30-8-2)23-18-13-16(11-12-19(18)25-3)9-10-17-14-20(26-4)22(28-6)21(15-17)27-5/h9-15H,7-8H2,1-6H3,(H,23,24)
InChIKeyJVADXWAQCLSYMC-UHFFFAOYSA-N
MW451.46 g/mol
LogP5.48
Rot. Bonds12

About N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 85046153) has the molecular formula C22H30NO7P and a molecular weight of 451.46 g/mol. Its IUPAC name is N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

Compound NameN-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
PubChem CID85046153
Molecular FormulaC22H30NO7P
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC NameN-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCCOP(=O)(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC
InChIInChI=1S/C22H30NO7P/c1-7-29-31(24,30-8-2)23-18-13-16(11-12-19(18)25-3)9-10-17-14-20(26-4)22(28-6)21(15-17)27-5/h9-15H,7-8H2,1-6H3,(H,23,24)
InChIKeyJVADXWAQCLSYMC-UHFFFAOYSA-N
XLogP5.48
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-diethoxyphosphorylethenyl]-1,2,3-trimethoxybenzene
CID 101023826
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859
[2-ethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate
CID 137451049
N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359423
(2S)-3-hydroxy-2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propanamide
CID 10203538
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 135019706
2-ethyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 139943086

Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The IUPAC name of N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 85046153) is N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.
What is the SMILES notation for N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The canonical SMILES for N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is CCOP(=O)(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC.
What is the InChIKey of N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The InChIKey is JVADXWAQCLSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO7P/c1-7-29-31(24,30-8-2)23-18-13-16(11-12-19(18)25-3)9-10-17-14-20(26-4)22(28-6)21(15-17)27-5/h9-15H,7-8H2,1-6H3,(H,23,24).
What are the key properties of N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 451.46 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 85046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).