3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate

C23H16Cl3F2N3O4 — CID 58867885

IUPAC3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2oc3ccc(/N=C/OCCCCl)cc3c12
InChIInChI=1S/C23H16Cl3F2N3O4/c24-6-1-7-33-11-30-12-2-4-17-14(8-12)19-13(3-5-18(21(19)34-17)35-23(27)28)22(32)31-20-15(25)9-29-10-16(20)26/h2-5,8-11,23H,1,6-7H2,(H,29,31,32)/b30-11+
InChIKeyYXUGKUCEYDDWRM-KNBZMSCYSA-N
MW542.75 g/mol
LogP7.45
Rot. Bonds9

About 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate

3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate (PubChem CID 58867885) has the molecular formula C23H16Cl3F2N3O4 and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate.

Molecular Properties

Compound Name3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate
PubChem CID58867885
Molecular FormulaC23H16Cl3F2N3O4
Molecular Weight542.75 g/mol
Exact Mass541.02
IUPAC Name3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2oc3ccc(/N=C/OCCCCl)cc3c12
InChIInChI=1S/C23H16Cl3F2N3O4/c24-6-1-7-33-11-30-12-2-4-17-14(8-12)19-13(3-5-18(21(19)34-17)35-23(27)28)22(32)31-20-15(25)9-29-10-16(20)26/h2-5,8-11,23H,1,6-7H2,(H,29,31,32)/b30-11+
InChIKeyYXUGKUCEYDDWRM-KNBZMSCYSA-N
XLogP7.45
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate
CID 58867875
sodium 8-acetamido-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)dibenzofuran-1-carboxamide
CID 11364118
N-(3-chloro-5-methyl-4-pyridinyl)-4-(difluoromethoxy)-8-methyldibenzofuran-1-carboxamide
CID 143227101
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-1-carboxamide
CID 11678716
8-N-(3-chloropropyl)-8-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)dibenzofuran-1,8-dicarboxamide
CID 140504441
N-(3,5-dichloro-4-pyridinyl)-8-(ethylsulfonylamino)-4-methoxydibenzofuran-1-carboxamide
CID 11202725
N-(3,5-dichloro-4-pyridinyl)-4-(2-methylpropoxy)dibenzofuran-1-carboxamide
CID 69282533
sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate
CID 23686730
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-N-hydroxy-8-(methanesulfonamido)dibenzofuran-1-carboxamide
CID 91364495
8-(cyclopropanecarbonylamino)-N-(3,5-dichloro-4-pyridinyl)-4-methoxydibenzofuran-1-carboxamide
CID 11202218
sodium;N-(3,5-dichloro-4-pyridinyl)-6-methoxy-[1]benzofuro[2,3-d]pyridazine-9-carboxamide;hydride
CID 172996861
N-(3,5-dichloro-4-pyridinyl)-6-(difluoromethoxy)-N-hydroxy-[1]benzofuro[3,2-c]pyridine-9-carboxamide
CID 123491984

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate?
The IUPAC name of 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate (CID 58867885) is 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate.
What is the SMILES notation for 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate?
The canonical SMILES for 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate is O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2oc3ccc(/N=C/OCCCCl)cc3c12.
What is the InChIKey of 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate?
The InChIKey is YXUGKUCEYDDWRM-KNBZMSCYSA-N. The full InChI is InChI=1S/C23H16Cl3F2N3O4/c24-6-1-7-33-11-30-12-2-4-17-14(8-12)19-13(3-5-18(21(19)34-17)35-23(27)28)22(32)31-20-15(25)9-29-10-16(20)26/h2-5,8-11,23H,1,6-7H2,(H,29,31,32)/b30-11+.
What are the key properties of 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate?
3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate has a molecular weight of 542.75 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-(difluoromethoxy)dibenzofuran-2-yl]methanimidate is sourced from PubChem (CID 58867885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).