N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

C20H12Cl5F2NO4 — CID 19465916

IUPACN-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C20H12Cl5F2NO4/c1-8-6-9(32-20(26)27)2-4-11(8)28-19(29)12-5-3-10(31-12)7-30-18-16(24)14(22)13(21)15(23)17(18)25/h2-6,20H,7H2,1H3,(H,28,29)
InChIKeyPSGXIGHVCJHNKZ-UHFFFAOYSA-N
MW545.58 g/mol
LogP8.29
Rot. Bonds7

About N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19465916) has the molecular formula C20H12Cl5F2NO4 and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
PubChem CID19465916
Molecular FormulaC20H12Cl5F2NO4
Molecular Weight545.58 g/mol
Exact Mass542.92
IUPAC NameN-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C20H12Cl5F2NO4/c1-8-6-9(32-20(26)27)2-4-11(8)28-19(29)12-5-3-10(31-12)7-30-18-16(24)14(22)13(21)15(23)17(18)25/h2-6,20H,7H2,1H3,(H,28,29)
InChIKeyPSGXIGHVCJHNKZ-UHFFFAOYSA-N
XLogP8.29
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3-dichlorophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19415790
5-[(4-tert-butylphenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19452486
5-[(2-bromophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19450342
N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456726
5-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19417062
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19465933
N-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461448
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
CID 19465854
5-[(4-acetylphenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]furan-2-carboxamide
CID 19455292
5-[(4-chloro-2-methylphenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19457516
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 19465856
5-[(3-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19446189

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19465916) is N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is Cc1cc(OC(F)F)ccc1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is PSGXIGHVCJHNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl5F2NO4/c1-8-6-9(32-20(26)27)2-4-11(8)28-19(29)12-5-3-10(31-12)7-30-18-16(24)14(22)13(21)15(23)17(18)25/h2-6,20H,7H2,1H3,(H,28,29).
What are the key properties of N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?
N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 545.58 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19465916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).