[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C18H13IN2O4 — CID 30128675

IUPAC[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2o1)Nc1cccc(I)c1
InChIInChI=1S/C18H13IN2O4/c19-12-4-3-5-13(10-12)20-16(22)11-24-18(23)9-8-17-21-14-6-1-2-7-15(14)25-17/h1-10H,11H2,(H,20,22)/b9-8+
InChIKeyQKAKCWXOUSVCNF-CMDGGOBGSA-N
MW448.22 g/mol
LogP3.63
Rot. Bonds5

About [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 30128675) has the molecular formula C18H13IN2O4 and a molecular weight of 448.22 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID30128675
Molecular FormulaC18H13IN2O4
Molecular Weight448.22 g/mol
Exact Mass447.99
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2o1)Nc1cccc(I)c1
InChIInChI=1S/C18H13IN2O4/c19-12-4-3-5-13(10-12)20-16(22)11-24-18(23)9-8-17-21-14-6-1-2-7-15(14)25-17/h1-10H,11H2,(H,20,22)/b9-8+
InChIKeyQKAKCWXOUSVCNF-CMDGGOBGSA-N
XLogP3.63
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 53.63
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'}

Analyze [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)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-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029355
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619884
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313173
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 30128675) is [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1nc2ccccc2o1)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is QKAKCWXOUSVCNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H13IN2O4/c19-12-4-3-5-13(10-12)20-16(22)11-24-18(23)9-8-17-21-14-6-1-2-7-15(14)25-17/h1-10H,11H2,(H,20,22)/b9-8+.
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 448.22 g/mol, XLogP of 3.63, 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] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 30128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).