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

C22H35N2O8P — CID 155715210

IUPAC[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane
SMILESCOC(C)C.COC(CCN(C)/C=C\C(=O)NC=O)COP(O)OCc1ccccc1C=O
InChIInChI=1S/C18H25N2O7P.C4H10O/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;1-4(2)5-3/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23);4H,1-3H3/b10-8-;
InChIKeyYBBVLJJAQCPYFH-DQMXGCRQSA-N
MW486.50 g/mol
LogP2.42
Rot. Bonds15

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

[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane (PubChem CID 155715210) has the molecular formula C22H35N2O8P and a molecular weight of 486.50 g/mol. Its IUPAC name is [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane.

Molecular Properties

Compound Name[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane
PubChem CID155715210
Molecular FormulaC22H35N2O8P
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane
SMILESCOC(C)C.COC(CCN(C)/C=C\C(=O)NC=O)COP(O)OCc1ccccc1C=O
InChIInChI=1S/C18H25N2O7P.C4H10O/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;1-4(2)5-3/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23);4H,1-3H3/b10-8-;
InChIKeyYBBVLJJAQCPYFH-DQMXGCRQSA-N
XLogP2.42
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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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;2-methoxypropane?
The IUPAC name of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane (CID 155715210) is [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane.
What is the SMILES notation for [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane?
The canonical SMILES for [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane is COC(C)C.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;2-methoxypropane?
The InChIKey is YBBVLJJAQCPYFH-DQMXGCRQSA-N. The full InChI is InChI=1S/C18H25N2O7P.C4H10O/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;1-4(2)5-3/h3-6,8,10-11,14,17,24H,7,9,12-13H2,1-2H3,(H,19,22,23);4H,1-3H3/b10-8-;.
What are the key properties of [4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane?
[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite;2-methoxypropane has a molecular weight of 486.50 g/mol, XLogP of 2.42, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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;2-methoxypropane is sourced from PubChem (CID 155715210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).