ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate

C17H23NO3 — CID 69060486

IUPACethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccccc1C(=O)NCC(C)C
InChIInChI=1S/C17H23NO3/c1-5-21-17(20)13(4)10-14-8-6-7-9-15(14)16(19)18-11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,18,19)/b13-10+
InChIKeyDKVRHDXURRBCQJ-JLHYYAGUSA-N
MW289.38 g/mol
LogP3.04
Rot. Bonds6

About ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate

ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 69060486) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate
PubChem CID69060486
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccccc1C(=O)NCC(C)C
InChIInChI=1S/C17H23NO3/c1-5-21-17(20)13(4)10-14-8-6-7-9-15(14)16(19)18-11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,18,19)/b13-10+
InChIKeyDKVRHDXURRBCQJ-JLHYYAGUSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-(2-hydroxyethylcarbamoyl)phenyl]-2-methylprop-2-enoate
CID 159370599
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326
ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate
CID 166140297
ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
ethyl 4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 34729529
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
2-[(2-ethoxybenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 37003750
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
2-amino-5-methyl-N-(2-methylpropyl)benzamide
CID 62074325

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate (CID 69060486) is ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate is CCOC(=O)/C(C)=C/c1ccccc1C(=O)NCC(C)C.
What is the InChIKey of ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is DKVRHDXURRBCQJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-21-17(20)13(4)10-14-8-6-7-9-15(14)16(19)18-11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,18,19)/b13-10+.
What are the key properties of ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate?
ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[2-(2-methylpropylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 69060486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).