(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid

C17H12INO5 — CID 2187684

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I
InChIInChI=1S/C17H12INO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+
InChIKeyPHYZEGTWXQUZGP-NTUHNPAUSA-N
MW437.19 g/mol
LogP2.88
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid

(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid (PubChem CID 2187684) has the molecular formula C17H12INO5 and a molecular weight of 437.19 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
PubChem CID2187684
Molecular FormulaC17H12INO5
Molecular Weight437.19 g/mol
Exact Mass436.98
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I
InChIInChI=1S/C17H12INO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+
InChIKeyPHYZEGTWXQUZGP-NTUHNPAUSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.19
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid 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

(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2250431
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2244138

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid (CID 2187684) is (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid?
The InChIKey is PHYZEGTWXQUZGP-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H12INO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid?
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid has a molecular weight of 437.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 2187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).