[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

C18H13Cl2F2NO4 — CID 3423307

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H13Cl2F2NO4/c19-12-7-5-11(13(20)9-12)6-8-17(25)26-10-16(24)23-14-3-1-2-4-15(14)27-18(21)22/h1-9,18H,10H2,(H,23,24)
InChIKeyCBOCKVYYYXVENE-UHFFFAOYSA-N
MW416.21 g/mol
LogP4.79
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 3423307) has the molecular formula C18H13Cl2F2NO4 and a molecular weight of 416.21 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID3423307
Molecular FormulaC18H13Cl2F2NO4
Molecular Weight416.21 g/mol
Exact Mass415.02
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H13Cl2F2NO4/c19-12-7-5-11(13(20)9-12)6-8-17(25)26-10-16(24)23-14-3-1-2-4-15(14)27-18(21)22/h1-9,18H,10H2,(H,23,24)
InChIKeyCBOCKVYYYXVENE-UHFFFAOYSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 4126741
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2402269
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35777999

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (CID 3423307) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is CBOCKVYYYXVENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2NO4/c19-12-7-5-11(13(20)9-12)6-8-17(25)26-10-16(24)23-14-3-1-2-4-15(14)27-18(21)22/h1-9,18H,10H2,(H,23,24).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 416.21 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3423307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).