ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate

C12H11F2NO3 — CID 142696970

IUPACethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H11F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3-6H,2H2,1H3,(H2,15,17)
InChIKeyXWXRBOITCVRZEV-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.64
Rot. Bonds4

About ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate

ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate (PubChem CID 142696970) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate
PubChem CID142696970
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H11F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3-6H,2H2,1H3,(H2,15,17)
InChIKeyXWXRBOITCVRZEV-UHFFFAOYSA-N
XLogP1.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate (CID 142696970) is ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(F)c(C(N)=O)c1F.
What is the InChIKey of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate?
The InChIKey is XWXRBOITCVRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3-6H,2H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate?
ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate has a molecular weight of 255.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 142696970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).