2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate

C20H26N2O3 — CID 58931973

IUPAC2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(NC(C)=O)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H26N2O3/c1-5-7-8-16(6-2)14-25-20(24)19(21-4)13-17-9-11-18(12-10-17)22-15(3)23/h9-13,16H,5-8,14H2,1-3H3,(H,22,23)/b19-13-
InChIKeyMSWGKZSGGMJQGD-UYRXBGFRSA-N
MW342.44 g/mol
LogP4.66
Rot. Bonds9

About 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate

2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate (PubChem CID 58931973) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
PubChem CID58931973
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(NC(C)=O)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H26N2O3/c1-5-7-8-16(6-2)14-25-20(24)19(21-4)13-17-9-11-18(12-10-17)22-15(3)23/h9-13,16H,5-8,14H2,1-3H3,(H,22,23)/b19-13-
InChIKeyMSWGKZSGGMJQGD-UYRXBGFRSA-N
XLogP4.66
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate
CID 140795114
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 4-formylbenzoate
CID 138566584
N-(4-aminophenyl)-2-(2-ethylhexoxy)acetamide
CID 43127167
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
CID 159386168
CID 159386168
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 90162953
N-(4-aminophenyl)-3-(2-ethylhexoxy)propanamide
CID 43127152

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate?
The IUPAC name of 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate (CID 58931973) is 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc(NC(C)=O)cc1)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate?
The InChIKey is MSWGKZSGGMJQGD-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-5-7-8-16(6-2)14-25-20(24)19(21-4)13-17-9-11-18(12-10-17)22-15(3)23/h9-13,16H,5-8,14H2,1-3H3,(H,22,23)/b19-13-.
What are the key properties of 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate?
2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate has a molecular weight of 342.44 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate is sourced from PubChem (CID 58931973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).