dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate

C34H31N2O5P — CID 10438157

IUPACdimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)/C(=C(/N)c1ccc(C)cc1)P(=NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2O5P/c1-24-19-21-25(22-20-24)31(35)32(29(34(39)41-3)23-30(37)40-2)42(27-15-9-5-10-16-27,28-17-11-6-12-18-28)36-33(38)26-13-7-4-8-14-26/h4-23H,35H2,1-3H3/b29-23-,32-31-
InChIKeyFGDXCTOTMGKEMC-JSGZMVTLSA-N
MW578.61 g/mol
LogP5.59
Rot. Bonds8

About dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate

dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate (PubChem CID 10438157) has the molecular formula C34H31N2O5P and a molecular weight of 578.61 g/mol. Its IUPAC name is dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate
PubChem CID10438157
Molecular FormulaC34H31N2O5P
Molecular Weight578.61 g/mol
Exact Mass578.20
IUPAC Namedimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)/C(=C(/N)c1ccc(C)cc1)P(=NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2O5P/c1-24-19-21-25(22-20-24)31(35)32(29(34(39)41-3)23-30(37)40-2)42(27-15-9-5-10-16-27,28-17-11-6-12-18-28)36-33(38)26-13-7-4-8-14-26/h4-23H,35H2,1-3H3/b29-23-,32-31-
InChIKeyFGDXCTOTMGKEMC-JSGZMVTLSA-N
XLogP5.59
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(triphenyl-λ5-phosphanylidene)benzamide
CID 13438783
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
N-[[(Z)-2-amino-2-(4-methylphenyl)ethenyl]-diphenyl-lambda5-phosphanylidene]benzamide
CID 14322803
methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 10735231
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 151197651
methyl (E)-3-phenylbut-2-enoate
CID 5354835
(Z)-3-(diphenylphosphorylamino)-3-(4-methylphenyl)prop-2-enamide
CID 134934649
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
actinium;[(Z)-3-methoxy-1-(4-methylphenyl)-3-oxoprop-1-enyl]azanide
CID 59082650

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate (CID 10438157) is dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate is COC(=O)/C=C(C(=O)OC)/C(=C(/N)c1ccc(C)cc1)P(=NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate?
The InChIKey is FGDXCTOTMGKEMC-JSGZMVTLSA-N. The full InChI is InChI=1S/C34H31N2O5P/c1-24-19-21-25(22-20-24)31(35)32(29(34(39)41-3)23-30(37)40-2)42(27-15-9-5-10-16-27,28-17-11-6-12-18-28)36-33(38)26-13-7-4-8-14-26/h4-23H,35H2,1-3H3/b29-23-,32-31-.
What are the key properties of dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate?
dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate has a molecular weight of 578.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate is sourced from PubChem (CID 10438157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).