4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid

C16H11Cl2NO3 — CID 45426606

IUPAC4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11Cl2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-4+
InChIKeyYVBYNCSQXGTYFE-XBXARRHUSA-N
MW336.17 g/mol
LogP4.34
Rot. Bonds4

About 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 45426606) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID45426606
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11Cl2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-4+
InChIKeyYVBYNCSQXGTYFE-XBXARRHUSA-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'}

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Related Compounds

N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 1348173
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
3-(2,4-dichlorophenyl)-N-pyridin-1-ium-4-ylprop-2-enamide
CID 4745023
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
N-(3-chloro-4-piperidin-1-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3449576
(E)-3-(2,4-dichlorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 872620

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid (CID 45426606) is 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is YVBYNCSQXGTYFE-XBXARRHUSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-4+.
What are the key properties of 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic 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 4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 45426606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).