(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid

C11H9F2NO3 — CID 96843017

IUPAC(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H9F2NO3/c1-6(15)14-10(11(16)17)4-7-2-3-8(12)5-9(7)13/h2-5H,1H3,(H,14,15)(H,16,17)/b10-4+
InChIKeyMHJWKVCDAUVXOM-ONNFQVAWSA-N
MW241.19 g/mol
LogP1.53
Rot. Bonds3

About (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid

(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid (PubChem CID 96843017) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
PubChem CID96843017
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H9F2NO3/c1-6(15)14-10(11(16)17)4-7-2-3-8(12)5-9(7)13/h2-5H,1H3,(H,14,15)(H,16,17)/b10-4+
InChIKeyMHJWKVCDAUVXOM-ONNFQVAWSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 113458160
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(Z)-2-acetamido-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 82254507
(Z)-2-acetamido-3-(2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54846652
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
1-(2,2-dibromoethenyl)-2,4-difluorobenzene
CID 82363001
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
3-(2,4-difluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79340897

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid (CID 96843017) is (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid?
The InChIKey is MHJWKVCDAUVXOM-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-6(15)14-10(11(16)17)4-7-2-3-8(12)5-9(7)13/h2-5H,1H3,(H,14,15)(H,16,17)/b10-4+.
What are the key properties of (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid has a molecular weight of 241.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 96843017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).