ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate

C27H28O4 — CID 143189197

IUPACethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate
SMILESCCOC(=O)c1cc(C)cc(-c2cc(C(=O)OCC)c(-c3ccccc3C)cc2C)c1
InChIInChI=1S/C27H28O4/c1-6-30-26(28)21-13-17(3)12-20(15-21)23-16-25(27(29)31-7-2)24(14-19(23)5)22-11-9-8-10-18(22)4/h8-16H,6-7H2,1-5H3
InChIKeyWBVIPJCNXXSRLO-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.30
Rot. Bonds6

About ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate

ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate (PubChem CID 143189197) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate
PubChem CID143189197
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Nameethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate
SMILESCCOC(=O)c1cc(C)cc(-c2cc(C(=O)OCC)c(-c3ccccc3C)cc2C)c1
InChIInChI=1S/C27H28O4/c1-6-30-26(28)21-13-17(3)12-20(15-21)23-16-25(27(29)31-7-2)24(14-19(23)5)22-11-9-8-10-18(22)4/h8-16H,6-7H2,1-5H3
InChIKeyWBVIPJCNXXSRLO-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 3-chloro-6-(2-methylphenyl)pyridazine-4-carboxylate
CID 121205187
ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
CID 53344379
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate?
The IUPAC name of ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate (CID 143189197) is ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate.
What is the SMILES notation for ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate?
The canonical SMILES for ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate is CCOC(=O)c1cc(C)cc(-c2cc(C(=O)OCC)c(-c3ccccc3C)cc2C)c1.
What is the InChIKey of ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate?
The InChIKey is WBVIPJCNXXSRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-6-30-26(28)21-13-17(3)12-20(15-21)23-16-25(27(29)31-7-2)24(14-19(23)5)22-11-9-8-10-18(22)4/h8-16H,6-7H2,1-5H3.
What are the key properties of ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate?
ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate has a molecular weight of 416.52 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxycarbonyl-5-methylphenyl)-4-methyl-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 143189197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).