(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one

C24H20Cl2FNO2 — CID 53243463

IUPAC(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one
SMILESCCc1ccc(CCOc2ccc(/C=C/C(=O)c3c(Cl)ccc(F)c3Cl)cc2)nc1
InChIInChI=1S/C24H20Cl2FNO2/c1-2-16-3-7-18(28-15-16)13-14-30-19-8-4-17(5-9-19)6-12-22(29)23-20(25)10-11-21(27)24(23)26/h3-12,15H,2,13-14H2,1H3/b12-6+
InChIKeyGPZJWGBPNNSVNT-WUXMJOGZSA-N
MW444.33 g/mol
LogP6.61
Rot. Bonds8

About (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one

(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 53243463) has the molecular formula C24H20Cl2FNO2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one
PubChem CID53243463
Molecular FormulaC24H20Cl2FNO2
Molecular Weight444.33 g/mol
Exact Mass443.09
IUPAC Name(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one
SMILESCCc1ccc(CCOc2ccc(/C=C/C(=O)c3c(Cl)ccc(F)c3Cl)cc2)nc1
InChIInChI=1S/C24H20Cl2FNO2/c1-2-16-3-7-18(28-15-16)13-14-30-19-8-4-17(5-9-19)6-12-22(29)23-20(25)10-11-21(27)24(23)26/h3-12,15H,2,13-14H2,1H3/b12-6+
InChIKeyGPZJWGBPNNSVNT-WUXMJOGZSA-N
XLogP6.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one (CID 53243463) is (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one is CCc1ccc(CCOc2ccc(/C=C/C(=O)c3c(Cl)ccc(F)c3Cl)cc2)nc1.
What is the InChIKey of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is GPZJWGBPNNSVNT-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H20Cl2FNO2/c1-2-16-3-7-18(28-15-16)13-14-30-19-8-4-17(5-9-19)6-12-22(29)23-20(25)10-11-21(27)24(23)26/h3-12,15H,2,13-14H2,1H3/b12-6+.
What are the key properties of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one?
(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 444.33 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 53243463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).