ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal

C34H45N2O10P — CID 162210588

IUPACethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal
SMILESC=C.CC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(NC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H17NO3.C12H16NO6P.C5H8O.C2H4/c1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-17-12(15)11(20(16,18-2)19-3)13-10(14)9-7-5-4-6-8-9;1-5(2)3-4-6;1-2/h4-10H,1-3H3,(H,16,17);4-8,11H,1-3H3,(H,13,14);3-4H,1-2H3;1-2H2/b13-10-;;;
InChIKeyZSUFBHNNRKKAFS-RZVMNWDUSA-N
MW672.71 g/mol
LogP5.79
Rot. Bonds11

About ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal

ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal (PubChem CID 162210588) has the molecular formula C34H45N2O10P and a molecular weight of 672.71 g/mol. Its IUPAC name is ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal.

Molecular Properties

Compound Nameethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal
PubChem CID162210588
Molecular FormulaC34H45N2O10P
Molecular Weight672.71 g/mol
Exact Mass672.28
IUPAC Nameethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal
SMILESC=C.CC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(NC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H17NO3.C12H16NO6P.C5H8O.C2H4/c1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-17-12(15)11(20(16,18-2)19-3)13-10(14)9-7-5-4-6-8-9;1-5(2)3-4-6;1-2/h4-10H,1-3H3,(H,16,17);4-8,11H,1-3H3,(H,13,14);3-4H,1-2H3;1-2H2/b13-10-;;;
InChIKeyZSUFBHNNRKKAFS-RZVMNWDUSA-N
XLogP5.79
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
CID 158516534
methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium
CID 158841527
dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
CID 59187976
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)acetamide
CID 102237286
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
ethyl (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (Z)-2-(2-benzamidoprop-2-enoylamino)-3-methoxyprop-2-enoate
CID 56971299
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal?
The IUPAC name of ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal (CID 162210588) is ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal.
What is the SMILES notation for ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal?
The canonical SMILES for ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal is C=C.CC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(NC(=O)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal?
The InChIKey is ZSUFBHNNRKKAFS-RZVMNWDUSA-N. The full InChI is InChI=1S/C15H17NO3.C12H16NO6P.C5H8O.C2H4/c1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-17-12(15)11(20(16,18-2)19-3)13-10(14)9-7-5-4-6-8-9;1-5(2)3-4-6;1-2/h4-10H,1-3H3,(H,16,17);4-8,11H,1-3H3,(H,13,14);3-4H,1-2H3;1-2H2/b13-10-;;;.
What are the key properties of ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal?
ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal has a molecular weight of 672.71 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal is sourced from PubChem (CID 162210588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).