(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid

C16H12INO3 — CID 43411611

IUPAC(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C16H12INO3/c17-13-6-4-12(5-7-13)16(21)18-14-8-1-11(2-9-14)3-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-3+
InChIKeyTYDGKQBVWBSCCC-XCVCLJGOSA-N
MW393.18 g/mol
LogP3.64
Rot. Bonds4

About (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43411611) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID43411611
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C16H12INO3/c17-13-6-4-12(5-7-13)16(21)18-14-8-1-11(2-9-14)3-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-3+
InChIKeyTYDGKQBVWBSCCC-XCVCLJGOSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]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

4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411616
(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 173497578
(E)-3-[4-[[4-[(Z)-N-iminocarbamohydrazonoyl]benzoyl]amino]phenyl]prop-2-enoic acid
CID 142223554
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid (CID 43411611) is (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is TYDGKQBVWBSCCC-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H12INO3/c17-13-6-4-12(5-7-13)16(21)18-14-8-1-11(2-9-14)3-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-3+.
What are the key properties of (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 393.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43411611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).