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

C24H20Cl2F2N2O5S — CID 71262634

IUPACmethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCCCOc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1
InChIInChI=1S/C24H20Cl2F2N2O5S/c1-33-23(32)15-4-2-5-16(10-15)36-9-3-8-34-20-11-14(6-7-19(20)35-24(27)28)22(31)30-21-17(25)12-29-13-18(21)26/h2,4-7,10-13,24H,3,8-9H2,1H3,(H,29,30,31)
InChIKeyALVJXKDHUGBPPF-UHFFFAOYSA-N
MW557.40 g/mol
LogP6.59
Rot. Bonds11

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

methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate (PubChem CID 71262634) has the molecular formula C24H20Cl2F2N2O5S and a molecular weight of 557.40 g/mol. Its IUPAC name is methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate
PubChem CID71262634
Molecular FormulaC24H20Cl2F2N2O5S
Molecular Weight557.40 g/mol
Exact Mass556.04
IUPAC Namemethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCCCOc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1
InChIInChI=1S/C24H20Cl2F2N2O5S/c1-33-23(32)15-4-2-5-16(10-15)36-9-3-8-34-20-11-14(6-7-19(20)35-24(27)28)22(31)30-21-17(25)12-29-13-18(21)26/h2,4-7,10-13,24H,3,8-9H2,1H3,(H,29,30,31)
InChIKeyALVJXKDHUGBPPF-UHFFFAOYSA-N
XLogP6.59
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
CID 71262642
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
sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[3-[[(3R)-2-oxooxolan-3-yl]amino]propoxy]benzamide
CID 118712216
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
N-(3-chloro-5-iodo-4-pyridinyl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 70344985
methyl 3-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-methylbenzoate
CID 8920037
N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide
CID 21187925
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19397712
N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-methylprop-1-enyl)benzamide
CID 54167545
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19405275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate?
The IUPAC name of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate (CID 71262634) is methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate?
The canonical SMILES for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate is COC(=O)c1cccc(SCCCOc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)c1.
What is the InChIKey of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate?
The InChIKey is ALVJXKDHUGBPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O5S/c1-33-23(32)15-4-2-5-16(10-15)36-9-3-8-34-20-11-14(6-7-19(20)35-24(27)28)22(31)30-21-17(25)12-29-13-18(21)26/h2,4-7,10-13,24H,3,8-9H2,1H3,(H,29,30,31).
What are the key properties of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate?
methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate has a molecular weight of 557.40 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylsulfanyl]benzoate is sourced from PubChem (CID 71262634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).