methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate

C23H22O2 — CID 58232399

IUPACmethyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
SMILESCOC(=O)c1c(-c2ccccc2C)ccc(-c2ccccc2C)c1C
InChIInChI=1S/C23H22O2/c1-15-9-5-7-11-18(15)20-13-14-21(19-12-8-6-10-16(19)2)22(17(20)3)23(24)25-4/h5-14H,1-4H3
InChIKeyKSGHBDCMKUMIEW-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.73
Rot. Bonds3

About methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate

methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate (PubChem CID 58232399) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
PubChem CID58232399
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Namemethyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
SMILESCOC(=O)c1c(-c2ccccc2C)ccc(-c2ccccc2C)c1C
InChIInChI=1S/C23H22O2/c1-15-9-5-7-11-18(15)20-13-14-21(19-12-8-6-10-16(19)2)22(17(20)3)23(24)25-4/h5-14H,1-4H3
InChIKeyKSGHBDCMKUMIEW-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
dimethyl 2-(2-methylphenyl)furan-3,4-dicarboxylate
CID 141186952
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
CID 66924907
methyl 6-(2-methylphenyl)pyridine-2-carboxylate
CID 117222230
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
N,2-dimethyl-3-(2-methylphenyl)benzamide
CID 154015357
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate?
The IUPAC name of methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate (CID 58232399) is methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate?
The canonical SMILES for methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate is COC(=O)c1c(-c2ccccc2C)ccc(-c2ccccc2C)c1C.
What is the InChIKey of methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate?
The InChIKey is KSGHBDCMKUMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-15-9-5-7-11-18(15)20-13-14-21(19-12-8-6-10-16(19)2)22(17(20)3)23(24)25-4/h5-14H,1-4H3.
What are the key properties of methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate?
methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate has a molecular weight of 330.43 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate is sourced from PubChem (CID 58232399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).