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'}

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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).