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

C17H11INO5- — CID 2187683

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
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)/p-1/b13-7+
InChIKeyPHYZEGTWXQUZGP-NTUHNPAUSA-M
MW436.18 g/mol
LogP1.54
Rot. Bonds4

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

(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate (PubChem CID 2187683) has the molecular formula C17H11INO5- and a molecular weight of 436.18 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
PubChem CID2187683
Molecular FormulaC17H11INO5-
Molecular Weight436.18 g/mol
Exact Mass435.97
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
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)/p-1/b13-7+
InChIKeyPHYZEGTWXQUZGP-NTUHNPAUSA-M
XLogP1.54
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.18
LogP ≤ 51.54
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

(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 2287363
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 7365867
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2244138
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
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
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
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate (CID 2187683) is (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate 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-enoate?
The InChIKey is PHYZEGTWXQUZGP-NTUHNPAUSA-M. 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)/p-1/b13-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate?
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate has a molecular weight of 436.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-enoate is sourced from PubChem (CID 2187683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).