ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate

C22H17Cl2N3O4 — CID 58867875

IUPACethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate
SMILESCCO/C=N/c1ccc2oc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1
InChIInChI=1S/C22H17Cl2N3O4/c1-3-30-11-26-12-4-6-17-14(8-12)19-13(5-7-18(29-2)21(19)31-17)22(28)27-20-15(23)9-25-10-16(20)24/h4-11H,3H2,1-2H3,(H,25,27,28)/b26-11+
InChIKeyWZWGKCJXNYFOQL-KBKYJPHKSA-N
MW458.30 g/mol
LogP6.24
Rot. Bonds6

About ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate

ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate (PubChem CID 58867875) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate
PubChem CID58867875
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Nameethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate
SMILESCCO/C=N/c1ccc2oc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1
InChIInChI=1S/C22H17Cl2N3O4/c1-3-30-11-26-12-4-6-17-14(8-12)19-13(5-7-18(29-2)21(19)31-17)22(28)27-20-15(23)9-25-10-16(20)24/h4-11H,3H2,1-2H3,(H,25,27,28)/b26-11+
InChIKeyWZWGKCJXNYFOQL-KBKYJPHKSA-N
XLogP6.24
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate?
The IUPAC name of ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate (CID 58867875) is ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate.
What is the SMILES notation for ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate?
The canonical SMILES for ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate is CCO/C=N/c1ccc2oc3c(OC)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1.
What is the InChIKey of ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate?
The InChIKey is WZWGKCJXNYFOQL-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-3-30-11-26-12-4-6-17-14(8-12)19-13(5-7-18(29-2)21(19)31-17)22(28)27-20-15(23)9-25-10-16(20)24/h4-11H,3H2,1-2H3,(H,25,27,28)/b26-11+.
What are the key properties of ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate?
ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate has a molecular weight of 458.30 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate is sourced from PubChem (CID 58867875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).