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

C24H22Cl2O4 — CID 102401212

IUPACethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22Cl2O4/c1-5-29-24(28)22-15(4)30-23(17-9-7-14(3)20(26)11-17)18(22)12-21(27)16-8-6-13(2)19(25)10-16/h6-11H,5,12H2,1-4H3
InChIKeyXXCQZALQCJFYDN-UHFFFAOYSA-N
MW445.34 g/mol
LogP6.78
Rot. Bonds6

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

ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (PubChem CID 102401212) has the molecular formula C24H22Cl2O4 and a molecular weight of 445.34 g/mol. Its IUPAC name is ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
PubChem CID102401212
Molecular FormulaC24H22Cl2O4
Molecular Weight445.34 g/mol
Exact Mass444.09
IUPAC Nameethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22Cl2O4/c1-5-29-24(28)22-15(4)30-23(17-9-7-14(3)20(26)11-17)18(22)12-21(27)16-8-6-13(2)19(25)10-16/h6-11H,5,12H2,1-4H3
InChIKeyXXCQZALQCJFYDN-UHFFFAOYSA-N
XLogP6.78
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (CID 102401212) is ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The InChIKey is XXCQZALQCJFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O4/c1-5-29-24(28)22-15(4)30-23(17-9-7-14(3)20(26)11-17)18(22)12-21(27)16-8-6-13(2)19(25)10-16/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate has a molecular weight of 445.34 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-4-methylphenyl)-4-[2-(3-chloro-4-methylphenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 102401212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).