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

C22H16Cl2F2N2O5 — CID 71262642

IUPACethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1
InChIInChI=1S/C22H16Cl2F2N2O5/c1-2-31-21(30)13-4-3-5-14(8-13)32-18-9-12(6-7-17(18)33-22(25)26)20(29)28-19-15(23)10-27-11-16(19)24/h3-11,22H,2H2,1H3,(H,27,28,29)
InChIKeySECNSZHJHILQCR-UHFFFAOYSA-N
MW497.28 g/mol
LogP6.21
Rot. Bonds8

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

ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate (PubChem CID 71262642) has the molecular formula C22H16Cl2F2N2O5 and a molecular weight of 497.28 g/mol. Its IUPAC name is ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
PubChem CID71262642
Molecular FormulaC22H16Cl2F2N2O5
Molecular Weight497.28 g/mol
Exact Mass496.04
IUPAC Nameethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1
InChIInChI=1S/C22H16Cl2F2N2O5/c1-2-31-21(30)13-4-3-5-14(8-13)32-18-9-12(6-7-17(18)33-22(25)26)20(29)28-19-15(23)10-27-11-16(19)24/h3-11,22H,2H2,1H3,(H,27,28,29)
InChIKeySECNSZHJHILQCR-UHFFFAOYSA-N
XLogP6.21
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.28
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxyethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
CID 71262433
3-(1-bromopropoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 140646532
methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate
CID 71262634
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
ethyl 3-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 31420731
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
N-[2-(difluoromethoxy)phenyl]-3-ethoxybenzamide
CID 934563
N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide
CID 21187925
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The IUPAC name of ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate (CID 71262642) is ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The canonical SMILES for ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate is CCOC(=O)c1cccc(Oc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1.
What is the InChIKey of ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
The InChIKey is SECNSZHJHILQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2O5/c1-2-31-21(30)13-4-3-5-14(8-13)32-18-9-12(6-7-17(18)33-22(25)26)20(29)28-19-15(23)10-27-11-16(19)24/h3-11,22H,2H2,1H3,(H,27,28,29).
What are the key properties of ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate?
ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate has a molecular weight of 497.28 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 71262642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).