(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid

C17H18F2N2O3 — CID 143556458

IUPAC(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/CC)C(=O)O)N1CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H18F2N2O3/c1-3-11(16(22)23)9-13(4-2)20-7-8-21(17(20)24)15-6-5-12(18)10-14(15)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23)/b11-9+,13-4+
InChIKeyTZFUXXADWDQDTQ-FKGZURGCSA-N
MW336.34 g/mol
LogP3.53
Rot. Bonds5

About (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid

(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid (PubChem CID 143556458) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid
PubChem CID143556458
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/CC)C(=O)O)N1CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H18F2N2O3/c1-3-11(16(22)23)9-13(4-2)20-7-8-21(17(20)24)15-6-5-12(18)10-14(15)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23)/b11-9+,13-4+
InChIKeyTZFUXXADWDQDTQ-FKGZURGCSA-N
XLogP3.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid (CID 143556458) is (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid is C/C=C(\C=C(/CC)C(=O)O)N1CCN(c2ccc(F)cc2F)C1=O.
What is the InChIKey of (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid?
The InChIKey is TZFUXXADWDQDTQ-FKGZURGCSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-11(16(22)23)9-13(4-2)20-7-8-21(17(20)24)15-6-5-12(18)10-14(15)19/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23)/b11-9+,13-4+.
What are the key properties of (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid?
(2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[3-(2,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-2-ethylhexa-2,4-dienoic acid is sourced from PubChem (CID 143556458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).