ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate

C22H26O4 — CID 12546776

IUPACethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1-c1c(C(=O)OCC)ccc(C)c1C
InChIInChI=1S/C22H26O4/c1-7-25-21(23)17-11-9-13(3)15(5)19(17)20-16(6)14(4)10-12-18(20)22(24)26-8-2/h9-12H,7-8H2,1-6H3
InChIKeyNBTFDJVEHIQQHN-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.94
Rot. Bonds5

About ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate

ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate (PubChem CID 12546776) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
PubChem CID12546776
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1-c1c(C(=O)OCC)ccc(C)c1C
InChIInChI=1S/C22H26O4/c1-7-25-21(23)17-11-9-13(3)15(5)19(17)20-16(6)14(4)10-12-18(20)22(24)26-8-2/h9-12H,7-8H2,1-6H3
InChIKeyNBTFDJVEHIQQHN-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate?
The IUPAC name of ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate (CID 12546776) is ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate.
What is the SMILES notation for ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate?
The canonical SMILES for ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate is CCOC(=O)c1ccc(C)c(C)c1-c1c(C(=O)OCC)ccc(C)c1C.
What is the InChIKey of ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate?
The InChIKey is NBTFDJVEHIQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-7-25-21(23)17-11-9-13(3)15(5)19(17)20-16(6)14(4)10-12-18(20)22(24)26-8-2/h9-12H,7-8H2,1-6H3.
What are the key properties of ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate?
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate is sourced from PubChem (CID 12546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).