[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C18H14ClF2NO4 — CID 2398251

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14ClF2NO4/c19-13-3-1-2-12(10-13)4-9-17(24)25-11-16(23)22-14-5-7-15(8-6-14)26-18(20)21/h1-10,18H,11H2,(H,22,23)/b9-4+
InChIKeyCLGNZTHUEOMRPR-RUDMXATFSA-N
MW381.76 g/mol
LogP4.14
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 2398251) has the molecular formula C18H14ClF2NO4 and a molecular weight of 381.76 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID2398251
Molecular FormulaC18H14ClF2NO4
Molecular Weight381.76 g/mol
Exact Mass381.06
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14ClF2NO4/c19-13-3-1-2-12(10-13)4-9-17(24)25-11-16(23)22-14-5-7-15(8-6-14)26-18(20)21/h1-10,18H,11H2,(H,22,23)/b9-4+
InChIKeyCLGNZTHUEOMRPR-RUDMXATFSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286165
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
(E)-3-(3-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7941296
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286103
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
2-(3-chlorophenoxy)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7858810
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 2398251) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is CLGNZTHUEOMRPR-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14ClF2NO4/c19-13-3-1-2-12(10-13)4-9-17(24)25-11-16(23)22-14-5-7-15(8-6-14)26-18(20)21/h1-10,18H,11H2,(H,22,23)/b9-4+.
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 381.76 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2398251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).