5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid

C18H11Cl3N2O3 — CID 142720957

IUPAC5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C18H11Cl3N2O3/c19-11-3-1-10(2-4-11)17(13-6-5-12(20)7-14(13)21)26-16-9-22-15(8-23-16)18(24)25/h1-9,17H,(H,24,25)
InChIKeyLWXBBDMGQKBAEK-UHFFFAOYSA-N
MW409.66 g/mol
LogP5.30
Rot. Bonds5

About 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid

5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid (PubChem CID 142720957) has the molecular formula C18H11Cl3N2O3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid
PubChem CID142720957
Molecular FormulaC18H11Cl3N2O3
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Name5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C18H11Cl3N2O3/c19-11-3-1-10(2-4-11)17(13-6-5-12(20)7-14(13)21)26-16-9-22-15(8-23-16)18(24)25/h1-9,17H,(H,24,25)
InChIKeyLWXBBDMGQKBAEK-UHFFFAOYSA-N
XLogP5.30
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyridin-3-amine
CID 142720961
[6-[(S)-(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 142720954
2-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-N-(1-hydroxy-2-methylpropan-2-yl)pyrimidine-5-carboxamide
CID 86302715
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 140519460
4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluoroaniline
CID 88990967
5-(4-chlorophenyl)pyrazine-2-carboxylic acid
CID 82389581
2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 70810951
O-[(2,4-dichlorophenyl)-phenylmethyl]hydroxylamine;hydrochloride
CID 155564613
N-tert-butyl-4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzamide
CID 66558271
5-(5-bromo-2-chlorobenzoyl)oxypyrazine-2-carboxylic acid
CID 173277634
methyl 2-[(2,4-dichlorophenyl)-phenylmethoxy]acetate
CID 57295323
5-methoxypyrazine-2-carboxylic acid;hydrochloride
CID 121268158

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid (CID 142720957) is 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid is O=C(O)c1cnc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid?
The InChIKey is LWXBBDMGQKBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O3/c19-11-3-1-10(2-4-11)17(13-6-5-12(20)7-14(13)21)26-16-9-22-15(8-23-16)18(24)25/h1-9,17H,(H,24,25).
What are the key properties of 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid?
5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid has a molecular weight of 409.66 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 142720957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).