1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione

C26H27ClN2O4 — CID 90827237

IUPAC1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)C(CC(=O)c2ccc(OCCN(C)C)cc2)c2ccccn2)ccc1Cl
InChIInChI=1S/C26H27ClN2O4/c1-29(2)14-15-33-20-10-7-18(8-11-20)24(30)17-21(23-6-4-5-13-28-23)26(31)19-9-12-22(27)25(16-19)32-3/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyQFONFLIOGACNHG-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.92
Rot. Bonds11

About 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione

1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione (PubChem CID 90827237) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione
PubChem CID90827237
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)C(CC(=O)c2ccc(OCCN(C)C)cc2)c2ccccn2)ccc1Cl
InChIInChI=1S/C26H27ClN2O4/c1-29(2)14-15-33-20-10-7-18(8-11-20)24(30)17-21(23-6-4-5-13-28-23)26(31)19-9-12-22(27)25(16-19)32-3/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyQFONFLIOGACNHG-UHFFFAOYSA-N
XLogP4.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione (CID 90827237) is 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione is COc1cc(C(=O)C(CC(=O)c2ccc(OCCN(C)C)cc2)c2ccccn2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione?
The InChIKey is QFONFLIOGACNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-29(2)14-15-33-20-10-7-18(8-11-20)24(30)17-21(23-6-4-5-13-28-23)26(31)19-9-12-22(27)25(16-19)32-3/h4-13,16,21H,14-15,17H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione?
1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione has a molecular weight of 466.97 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90827237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).