[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C18H14INO5 — CID 3921641

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1cccc(I)c1
InChIInChI=1S/C18H14INO5/c19-13-2-1-3-14(9-13)20-17(21)10-23-18(22)7-5-12-4-6-15-16(8-12)25-11-24-15/h1-9H,10-11H2,(H,20,21)
InChIKeyHKYNQGKKBDBUIN-UHFFFAOYSA-N
MW451.22 g/mol
LogP3.21
Rot. Bonds5

About [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 3921641) has the molecular formula C18H14INO5 and a molecular weight of 451.22 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID3921641
Molecular FormulaC18H14INO5
Molecular Weight451.22 g/mol
Exact Mass450.99
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1cccc(I)c1
InChIInChI=1S/C18H14INO5/c19-13-2-1-3-14(9-13)20-17(21)10-23-18(22)7-5-12-4-6-15-16(8-12)25-11-24-15/h1-9H,10-11H2,(H,20,21)
InChIKeyHKYNQGKKBDBUIN-UHFFFAOYSA-N
XLogP3.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123476
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16596241
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6212403
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 3921641) is [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is HKYNQGKKBDBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO5/c19-13-2-1-3-14(9-13)20-17(21)10-23-18(22)7-5-12-4-6-15-16(8-12)25-11-24-15/h1-9H,10-11H2,(H,20,21).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 451.22 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 3921641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).