(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid

C11H9ClF2N2O3 — CID 112746697

IUPAC(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H9ClF2N2O3/c12-7-4-6(13)5-8(14)10(7)16-11(19)15-3-1-2-9(17)18/h1-2,4-5H,3H2,(H,17,18)(H2,15,16,19)/b2-1+
InChIKeyLBEAEWPAEVSSRE-OWOJBTEDSA-N
MW290.65 g/mol
LogP2.38
Rot. Bonds4

About (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid

(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid (PubChem CID 112746697) has the molecular formula C11H9ClF2N2O3 and a molecular weight of 290.65 g/mol. Its IUPAC name is (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid
PubChem CID112746697
Molecular FormulaC11H9ClF2N2O3
Molecular Weight290.65 g/mol
Exact Mass290.03
IUPAC Name(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H9ClF2N2O3/c12-7-4-6(13)5-8(14)10(7)16-11(19)15-3-1-2-9(17)18/h1-2,4-5H,3H2,(H,17,18)(H2,15,16,19)/b2-1+
InChIKeyLBEAEWPAEVSSRE-OWOJBTEDSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.65
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid (CID 112746697) is (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid is O=C(O)/C=C/CNC(=O)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid?
The InChIKey is LBEAEWPAEVSSRE-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9ClF2N2O3/c12-7-4-6(13)5-8(14)10(7)16-11(19)15-3-1-2-9(17)18/h1-2,4-5H,3H2,(H,17,18)(H2,15,16,19)/b2-1+.
What are the key properties of (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid?
(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid has a molecular weight of 290.65 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid is sourced from PubChem (CID 112746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).