amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate

C22H18Cl2N2O3 — CID 89098734

IUPACamino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate
SMILESNOC(=O)c1ccc(CCn2c(/C=C/c3ccccc3)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-18-14-19(24)21(27)26(20(18)11-8-15-4-2-1-3-5-15)13-12-16-6-9-17(10-7-16)22(28)29-25/h1-11,14H,12-13,25H2/b11-8+
InChIKeyDFTPKVKCQUYQSG-DHZHZOJOSA-N
MW429.30 g/mol
LogP4.60
Rot. Bonds6

About amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate

amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate (PubChem CID 89098734) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Nameamino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate
PubChem CID89098734
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Nameamino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate
SMILESNOC(=O)c1ccc(CCn2c(/C=C/c3ccccc3)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-18-14-19(24)21(27)26(20(18)11-8-15-4-2-1-3-5-15)13-12-16-6-9-17(10-7-16)22(28)29-25/h1-11,14H,12-13,25H2/b11-8+
InChIKeyDFTPKVKCQUYQSG-DHZHZOJOSA-N
XLogP4.60
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate with MolForge

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Related Compounds

amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 89098724
amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate
CID 70916967
amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 70916972
4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 59406036
1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea
CID 59406054
4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]-N-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzamide
CID 59405883
3,5-dichloro-1-[2-(4-methoxycarbonylphenyl)ethyl]-6-oxopyridine-2-carboxylic acid
CID 58216255
methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
CID 59405973
4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid
CID 58216204
(E)-3-[4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-enoic acid
CID 59405966
ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 163529595
4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 25127451

Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate?
The IUPAC name of amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate (CID 89098734) is amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate is NOC(=O)c1ccc(CCn2c(/C=C/c3ccccc3)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate?
The InChIKey is DFTPKVKCQUYQSG-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-18-14-19(24)21(27)26(20(18)11-8-15-4-2-1-3-5-15)13-12-16-6-9-17(10-7-16)22(28)29-25/h1-11,14H,12-13,25H2/b11-8+.
What are the key properties of amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate?
amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate has a molecular weight of 429.30 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[3,5-dichloro-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 89098734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).