2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one

C26H22Cl2N2O6 — CID 4776248

IUPAC2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one
SMILESCOC1=C(C(C)=NN=C(C)C2=C(OC)C(=O)OC2c2ccccc2Cl)C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C26H22Cl2N2O6/c1-13(19-21(35-25(31)23(19)33-3)15-9-5-7-11-17(15)27)29-30-14(2)20-22(36-26(32)24(20)34-4)16-10-6-8-12-18(16)28/h5-12,21-22H,1-4H3
InChIKeyFLMVENJCWSFWMA-UHFFFAOYSA-N
MW529.38 g/mol
LogP5.53
Rot. Bonds7

About 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one

2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one (PubChem CID 4776248) has the molecular formula C26H22Cl2N2O6 and a molecular weight of 529.38 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one
PubChem CID4776248
Molecular FormulaC26H22Cl2N2O6
Molecular Weight529.38 g/mol
Exact Mass528.09
IUPAC Name2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one
SMILESCOC1=C(C(C)=NN=C(C)C2=C(OC)C(=O)OC2c2ccccc2Cl)C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C26H22Cl2N2O6/c1-13(19-21(35-25(31)23(19)33-3)15-9-5-7-11-17(15)27)29-30-14(2)20-22(36-26(32)24(20)34-4)16-10-6-8-12-18(16)28/h5-12,21-22H,1-4H3
InChIKeyFLMVENJCWSFWMA-UHFFFAOYSA-N
XLogP5.53
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one?
The IUPAC name of 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one (CID 4776248) is 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one is COC1=C(C(C)=NN=C(C)C2=C(OC)C(=O)OC2c2ccccc2Cl)C(c2ccccc2Cl)OC1=O.
What is the InChIKey of 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one?
The InChIKey is FLMVENJCWSFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O6/c1-13(19-21(35-25(31)23(19)33-3)15-9-5-7-11-17(15)27)29-30-14(2)20-22(36-26(32)24(20)34-4)16-10-6-8-12-18(16)28/h5-12,21-22H,1-4H3.
What are the key properties of 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one?
2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one has a molecular weight of 529.38 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one is sourced from PubChem (CID 4776248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).