N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid

C26H30NO4P — CID 76835085

IUPACN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)OC)cc1)c1ccccc1
InChIInChI=1S/C26H30NO4P/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)31-20-19-27(2)32(28,29)30-3/h5-18H,4,19-20H2,1-3H3,(H,28,29)
InChIKeyQCCOGESSTNELGT-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.11
Rot. Bonds10

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

N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid (PubChem CID 76835085) has the molecular formula C26H30NO4P and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid.

Molecular Properties

Compound NameN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
PubChem CID76835085
Molecular FormulaC26H30NO4P
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC NameN-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)OC)cc1)c1ccccc1
InChIInChI=1S/C26H30NO4P/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)31-20-19-27(2)32(28,29)30-3/h5-18H,4,19-20H2,1-3H3,(H,28,29)
InChIKeyQCCOGESSTNELGT-UHFFFAOYSA-N
XLogP6.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.11
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]-N-methyl-phenoxyphosphonamidic acid
CID 76835087
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
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
CID 123937819
CID 123937819

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid?
The IUPAC name of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid (CID 76835085) is N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid.
What is the SMILES notation for N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid?
The canonical SMILES for N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid is CCC(=C(c1ccccc1)c1ccc(OCCN(C)P(=O)(O)OC)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid?
The InChIKey is QCCOGESSTNELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO4P/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)31-20-19-27(2)32(28,29)30-3/h5-18H,4,19-20H2,1-3H3,(H,28,29).
What are the key properties of N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid?
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid has a molecular weight of 451.50 g/mol, XLogP of 6.11, 10 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]-methoxy-N-methylphosphonamidic acid is sourced from PubChem (CID 76835085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).