N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid

C31H32NO4P — CID 76835087

IUPACN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32NO4P/c1-3-30(25-13-7-4-8-14-25)31(26-15-9-5-10-16-26)27-19-21-28(22-20-27)35-24-23-32(2)37(33,34)36-29-17-11-6-12-18-29/h4-22H,3,23-24H2,1-2H3,(H,33,34)
InChIKeyCGMGDVYHFURZSE-UHFFFAOYSA-N
MW513.57 g/mol
LogP7.55
Rot. Bonds11

About N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid

N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid (PubChem CID 76835087) has the molecular formula C31H32NO4P and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid
PubChem CID76835087
Molecular FormulaC31H32NO4P
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC NameN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32NO4P/c1-3-30(25-13-7-4-8-14-25)31(26-15-9-5-10-16-26)27-19-21-28(22-20-27)35-24-23-32(2)37(33,34)36-29-17-11-6-12-18-29/h4-22H,3,23-24H2,1-2H3,(H,33,34)
InChIKeyCGMGDVYHFURZSE-UHFFFAOYSA-N
XLogP7.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
CID 76835085
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
CID 67397679
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine
CID 18650177
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid?
The IUPAC name of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid (CID 76835087) is N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid.
What is the SMILES notation for N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid?
The canonical SMILES for N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid is CCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid?
The InChIKey is CGMGDVYHFURZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32NO4P/c1-3-30(25-13-7-4-8-14-25)31(26-15-9-5-10-16-26)27-19-21-28(22-20-27)35-24-23-32(2)37(33,34)36-29-17-11-6-12-18-29/h4-22H,3,23-24H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid?
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid has a molecular weight of 513.57 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid is sourced from PubChem (CID 76835087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).