(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid

C21H14Cl2N2O3 — CID 59654756

IUPAC(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2cccc(-c3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C21H14Cl2N2O3/c22-15-10-14(11-16(23)12-15)18-5-2-6-19(25-18)21(28)24-17-4-1-3-13(9-17)7-8-20(26)27/h1-12H,(H,24,28)(H,26,27)/b8-7+
InChIKeyWTGPAGVECFCZMI-BQYQJAHWSA-N
MW413.26 g/mol
LogP5.41
Rot. Bonds5

About (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 59654756) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID59654756
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2cccc(-c3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C21H14Cl2N2O3/c22-15-10-14(11-16(23)12-15)18-5-2-6-19(25-18)21(28)24-17-4-1-3-13(9-17)7-8-20(26)27/h1-12H,(H,24,28)(H,26,27)/b8-7+
InChIKeyWTGPAGVECFCZMI-BQYQJAHWSA-N
XLogP5.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 59654858
3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339104
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
6-(3,5-dichlorophenyl)pyridine-2-carboxylic acid
CID 24730153
(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
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
CID 91682932
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid (CID 59654756) is (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)c2cccc(-c3cc(Cl)cc(Cl)c3)n2)c1.
What is the InChIKey of (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is WTGPAGVECFCZMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c22-15-10-14(11-16(23)12-15)18-5-2-6-19(25-18)21(28)24-17-4-1-3-13(9-17)7-8-20(26)27/h1-12H,(H,24,28)(H,26,27)/b8-7+.
What are the key properties of (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 413.26 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59654756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).