methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate

C23H20Cl2O4 — CID 102401217

IUPACmethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H20Cl2O4/c1-12-5-7-15(9-18(12)24)20(26)11-17-21(23(27)28-4)14(3)29-22(17)16-8-6-13(2)19(25)10-16/h5-10H,11H2,1-4H3
InChIKeyZRGAMIBNVRDBCF-UHFFFAOYSA-N
MW431.32 g/mol
LogP6.39
Rot. Bonds5

About methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate

methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (PubChem CID 102401217) has the molecular formula C23H20Cl2O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
PubChem CID102401217
Molecular FormulaC23H20Cl2O4
Molecular Weight431.32 g/mol
Exact Mass430.07
IUPAC Namemethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H20Cl2O4/c1-12-5-7-15(9-18(12)24)20(26)11-17-21(23(27)28-4)14(3)29-22(17)16-8-6-13(2)19(25)10-16/h5-10H,11H2,1-4H3
InChIKeyZRGAMIBNVRDBCF-UHFFFAOYSA-N
XLogP6.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (CID 102401217) is methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The InChIKey is ZRGAMIBNVRDBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O4/c1-12-5-7-15(9-18(12)24)20(26)11-17-21(23(27)28-4)14(3)29-22(17)16-8-6-13(2)19(25)10-16/h5-10H,11H2,1-4H3.
What are the key properties of methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 102401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).