ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate

C31H26Cl2FNO5 — CID 66668771

IUPACethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)ccc1Cl
InChIInChI=1S/C31H26Cl2FNO5/c1-4-39-31(38)25-15-22(8-10-26(25)33)40-29-11-5-19(14-27(29)34)24(23-9-7-21(32)13-18(23)2)16-28(36)20-6-12-30(37)35(3)17-20/h5-15,17,24H,4,16H2,1-3H3
InChIKeyBZWUHAVNGPVKBN-UHFFFAOYSA-N
MW582.46 g/mol
LogP7.51
Rot. Bonds9

About ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate

ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate (PubChem CID 66668771) has the molecular formula C31H26Cl2FNO5 and a molecular weight of 582.46 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
PubChem CID66668771
Molecular FormulaC31H26Cl2FNO5
Molecular Weight582.46 g/mol
Exact Mass581.12
IUPAC Nameethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)ccc1Cl
InChIInChI=1S/C31H26Cl2FNO5/c1-4-39-31(38)25-15-22(8-10-26(25)33)40-29-11-5-19(14-27(29)34)24(23-9-7-21(32)13-18(23)2)16-28(36)20-6-12-30(37)35(3)17-20/h5-15,17,24H,4,16H2,1-3H3
InChIKeyBZWUHAVNGPVKBN-UHFFFAOYSA-N
XLogP7.51
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The IUPAC name of ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate (CID 66668771) is ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate is CCOC(=O)c1cc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The InChIKey is BZWUHAVNGPVKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2FNO5/c1-4-39-31(38)25-15-22(8-10-26(25)33)40-29-11-5-19(14-27(29)34)24(23-9-7-21(32)13-18(23)2)16-28(36)20-6-12-30(37)35(3)17-20/h5-15,17,24H,4,16H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate has a molecular weight of 582.46 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate is sourced from PubChem (CID 66668771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).