ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate

C30H38N2O8 — CID 159370599

IUPACethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO.CCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO
InChIInChI=1S/2C15H19NO4/c2*1-3-20-15(19)11(2)10-12-6-4-5-7-13(12)14(18)16-8-9-17/h2*4-7,10,17H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyLJRPHSOVXDDOAT-UHFFFAOYSA-N
MW554.64 g/mol
LogP2.75
Rot. Bonds12

About ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate

ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate (PubChem CID 159370599) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate
PubChem CID159370599
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Nameethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO.CCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO
InChIInChI=1S/2C15H19NO4/c2*1-3-20-15(19)11(2)10-12-6-4-5-7-13(12)14(18)16-8-9-17/h2*4-7,10,17H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyLJRPHSOVXDDOAT-UHFFFAOYSA-N
XLogP2.75
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[2-(propylcarbamoyl)phenyl]prop-2-enoate
CID 69055286
ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate
CID 69060486
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743
ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate
CID 166140297
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
2-(bromomethoxy)-N-(2-hydroxyethyl)benzamide
CID 82109194
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
ethyl (E)-3-[2-(dimethylamino)-3-ethenylphenyl]-2-methylprop-2-enoate
CID 142695947
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate (CID 159370599) is ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO.CCOC(=O)C(C)=Cc1ccccc1C(=O)NCCO.
What is the InChIKey of ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate?
The InChIKey is LJRPHSOVXDDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19NO4/c2*1-3-20-15(19)11(2)10-12-6-4-5-7-13(12)14(18)16-8-9-17/h2*4-7,10,17H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate?
ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate has a molecular weight of 554.64 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 159370599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).