2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate

C22H16Cl2F2N2O6 — CID 71262433

IUPAC2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(Oc2cccc(C(=O)OCCO)c2)c1
InChIInChI=1S/C22H16Cl2F2N2O6/c23-15-10-27-11-16(24)19(15)28-20(30)12-4-5-17(34-22(25)26)18(9-12)33-14-3-1-2-13(8-14)21(31)32-7-6-29/h1-5,8-11,22,29H,6-7H2,(H,27,28,30)
InChIKeyDKGSHMIFZLXSAY-UHFFFAOYSA-N
MW513.28 g/mol
LogP5.18
Rot. Bonds9

About 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate

2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate (PubChem CID 71262433) has the molecular formula C22H16Cl2F2N2O6 and a molecular weight of 513.28 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
PubChem CID71262433
Molecular FormulaC22H16Cl2F2N2O6
Molecular Weight513.28 g/mol
Exact Mass512.04
IUPAC Name2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(Oc2cccc(C(=O)OCCO)c2)c1
InChIInChI=1S/C22H16Cl2F2N2O6/c23-15-10-27-11-16(24)19(15)28-20(30)12-4-5-17(34-22(25)26)18(9-12)33-14-3-1-2-13(8-14)21(31)32-7-6-29/h1-5,8-11,22,29H,6-7H2,(H,27,28,30)
InChIKeyDKGSHMIFZLXSAY-UHFFFAOYSA-N
XLogP5.18
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.28
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
CID 71262642
methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate
CID 71262634
3-(1-bromopropoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 140646532
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
N-(3-chloro-5-iodo-4-pyridinyl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 70344985
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[3-[[(3R)-2-oxooxolan-3-yl]amino]propoxy]benzamide
CID 118712216
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
4-chloro-3-[[3-(difluoromethoxy)benzoyl]amino]benzamide
CID 56785873
2-hydroxyethyl 3-(2-hydroxyethylperoxy)benzoate
CID 142637491
N-(4-chloro-2-iodophenyl)-3-(difluoromethoxy)benzamide
CID 103766634
N-[2-(difluoromethoxy)phenyl]-3-propoxybenzamide
CID 2067465

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The IUPAC name of 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate (CID 71262433) is 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The canonical SMILES for 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate is O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(Oc2cccc(C(=O)OCCO)c2)c1.
What is the InChIKey of 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The InChIKey is DKGSHMIFZLXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2O6/c23-15-10-27-11-16(24)19(15)28-20(30)12-4-5-17(34-22(25)26)18(9-12)33-14-3-1-2-13(8-14)21(31)32-7-6-29/h1-5,8-11,22,29H,6-7H2,(H,27,28,30).
What are the key properties of 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate has a molecular weight of 513.28 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 71262433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).