2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane

C26H28ClN3O2 — CID 142516320

IUPAC2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane
SMILESC=C(Cc1ccc(Oc2ncccc2C(N)=O)c(Cl)c1)NC(=C)c1ccccc1C.CC
InChIInChI=1S/C24H22ClN3O2.C2H6/c1-15-7-4-5-8-19(15)17(3)28-16(2)13-18-10-11-22(21(25)14-18)30-24-20(23(26)29)9-6-12-27-24;1-2/h4-12,14,28H,2-3,13H2,1H3,(H2,26,29);1-2H3
InChIKeyXEJHFDSSIJNEQZ-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.28
Rot. Bonds8

About 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane

2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane (PubChem CID 142516320) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane
PubChem CID142516320
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane
SMILESC=C(Cc1ccc(Oc2ncccc2C(N)=O)c(Cl)c1)NC(=C)c1ccccc1C.CC
InChIInChI=1S/C24H22ClN3O2.C2H6/c1-15-7-4-5-8-19(15)17(3)28-16(2)13-18-10-11-22(21(25)14-18)30-24-20(23(26)29)9-6-12-27-24;1-2/h4-12,14,28H,2-3,13H2,1H3,(H2,26,29);1-2H3
InChIKeyXEJHFDSSIJNEQZ-UHFFFAOYSA-N
XLogP6.28
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane?
The IUPAC name of 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane (CID 142516320) is 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane.
What is the SMILES notation for 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane?
The canonical SMILES for 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane is C=C(Cc1ccc(Oc2ncccc2C(N)=O)c(Cl)c1)NC(=C)c1ccccc1C.CC.
What is the InChIKey of 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane?
The InChIKey is XEJHFDSSIJNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2.C2H6/c1-15-7-4-5-8-19(15)17(3)28-16(2)13-18-10-11-22(21(25)14-18)30-24-20(23(26)29)9-6-12-27-24;1-2/h4-12,14,28H,2-3,13H2,1H3,(H2,26,29);1-2H3.
What are the key properties of 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane?
2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane has a molecular weight of 449.98 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 142516320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).