[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite

C18H25N2O7P — CID 155241399

IUPAC[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
SMILESCOC(CCN(C)/C=C\C(=O)NC=O)COP(O)OCc1ccccc1C=O
InChIInChI=1S/C18H25N2O7P/c1-20(10-8-18(23)19-14-22)9-7-17(25-2)13-27-28(24)26-12-16-6-4-3-5-15(16)11-21/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23)/b10-8-
InChIKeySSCLSCRIPMAEDM-NTMALXAHSA-N
MW412.38 g/mol
LogP1.37
Rot. Bonds14

About [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite

[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite (PubChem CID 155241399) has the molecular formula C18H25N2O7P and a molecular weight of 412.38 g/mol. Its IUPAC name is [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite.

Molecular Properties

Compound Name[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
PubChem CID155241399
Molecular FormulaC18H25N2O7P
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
SMILESCOC(CCN(C)/C=C\C(=O)NC=O)COP(O)OCc1ccccc1C=O
InChIInChI=1S/C18H25N2O7P/c1-20(10-8-18(23)19-14-22)9-7-17(25-2)13-27-28(24)26-12-16-6-4-3-5-15(16)11-21/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23)/b10-8-
InChIKeySSCLSCRIPMAEDM-NTMALXAHSA-N
XLogP1.37
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
CID 167509210
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
CID 59957283
ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
CID 132598134
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
CID 172580777
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
[2-[bis(2-formylphenoxy)phosphanyloxymethyl]phenyl] bis(2-formylphenyl) phosphite
CID 58611063
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
2-[[di(propan-2-yl)amino]methyl]benzaldehyde
CID 91657782
N-ethyl-2-formyl-N-(1-methoxy-2,2-dimethylpropyl)benzamide
CID 10683939
ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
CID 168960079

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite?
The IUPAC name of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite (CID 155241399) is [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite.
What is the SMILES notation for [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite?
The canonical SMILES for [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite is COC(CCN(C)/C=C\C(=O)NC=O)COP(O)OCc1ccccc1C=O.
What is the InChIKey of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite?
The InChIKey is SSCLSCRIPMAEDM-NTMALXAHSA-N. The full InChI is InChI=1S/C18H25N2O7P/c1-20(10-8-18(23)19-14-22)9-7-17(25-2)13-27-28(24)26-12-16-6-4-3-5-15(16)11-21/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23)/b10-8-.
What are the key properties of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite?
[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite has a molecular weight of 412.38 g/mol, XLogP of 1.37, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite is sourced from PubChem (CID 155241399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).