ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate

C24H23BrN2O6 — CID 138636361

IUPACethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(C(OC)C(=O)c2ccc(-c3cc(Br)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C24H23BrN2O6/c1-13(26)32-24(27)15-7-5-14(6-8-15)22(30-3)21(28)19-10-9-18(33-19)16-11-17(25)23(31-4)20(12-16)29-2/h5-12,22,26-27H,1-4H3/b26-13+,27-24-
InChIKeyRLRKWRZVPQXYRD-MUSIHDLKSA-N
MW515.36 g/mol
LogP5.64
Rot. Bonds8

About ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate

ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate (PubChem CID 138636361) has the molecular formula C24H23BrN2O6 and a molecular weight of 515.36 g/mol. Its IUPAC name is ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate
PubChem CID138636361
Molecular FormulaC24H23BrN2O6
Molecular Weight515.36 g/mol
Exact Mass514.07
IUPAC Nameethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(C(OC)C(=O)c2ccc(-c3cc(Br)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C24H23BrN2O6/c1-13(26)32-24(27)15-7-5-14(6-8-15)22(30-3)21(28)19-10-9-18(33-19)16-11-17(25)23(31-4)20(12-16)29-2/h5-12,22,26-27H,1-4H3/b26-13+,27-24-
InChIKeyRLRKWRZVPQXYRD-MUSIHDLKSA-N
XLogP5.64
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate?
The IUPAC name of ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate (CID 138636361) is ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate?
The canonical SMILES for ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc(C(OC)C(=O)c2ccc(-c3cc(Br)c(OC)c(OC)c3)o2)cc1.
What is the InChIKey of ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate?
The InChIKey is RLRKWRZVPQXYRD-MUSIHDLKSA-N. The full InChI is InChI=1S/C24H23BrN2O6/c1-13(26)32-24(27)15-7-5-14(6-8-15)22(30-3)21(28)19-10-9-18(33-19)16-11-17(25)23(31-4)20(12-16)29-2/h5-12,22,26-27H,1-4H3/b26-13+,27-24-.
What are the key properties of ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate?
ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate has a molecular weight of 515.36 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate is sourced from PubChem (CID 138636361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).