(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid

C16H11Cl2NO3 — CID 91682890

IUPAC(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H11Cl2NO3/c17-11-5-6-14(18)13(9-11)16(22)19-12-3-1-2-10(8-12)4-7-15(20)21/h1-9H,(H,19,22)(H,20,21)/b7-4+
InChIKeyJPYKSKFPFWJJLS-QPJJXVBHSA-N
MW336.17 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 91682890) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID91682890
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H11Cl2NO3/c17-11-5-6-14(18)13(9-11)16(22)19-12-3-1-2-10(8-12)4-7-15(20)21/h1-9H,(H,19,22)(H,20,21)/b7-4+
InChIKeyJPYKSKFPFWJJLS-QPJJXVBHSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(2,5-dichlorobenzoyl)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

3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
CID 59654756
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103400239
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
CID 91682932
2,5-dichloro-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 108933296
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339104
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
2,5-dichloro-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 91676947

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid (CID 91682890) is (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JPYKSKFPFWJJLS-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-11-5-6-14(18)13(9-11)16(22)19-12-3-1-2-10(8-12)4-7-15(20)21/h1-9H,(H,19,22)(H,20,21)/b7-4+.
What are the key properties of (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 336.17 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91682890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).