methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate

C27H22O2 — CID 154647076

IUPACmethyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C)c1-c1ccccc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H22O2/c1-19-10-8-17-25(27(28)29-2)26(19)24-16-7-6-15-23(24)22-14-9-13-21(18-22)20-11-4-3-5-12-20/h3-18H,1-2H3
InChIKeyMXPVDZJSIVABDK-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.78
Rot. Bonds4

About methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate

methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate (PubChem CID 154647076) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
PubChem CID154647076
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C)c1-c1ccccc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H22O2/c1-19-10-8-17-25(27(28)29-2)26(19)24-16-7-6-15-23(24)22-14-9-13-21(18-22)20-11-4-3-5-12-20/h3-18H,1-2H3
InChIKeyMXPVDZJSIVABDK-UHFFFAOYSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-phenyl-3-(3-phenylphenyl)benzene
CID 59171668
2-(2,6-dimethylphenyl)-6-(3-phenylphenyl)phenol
CID 154618821
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
ethane;1-methyl-2-(3-phenylphenyl)benzene
CID 142541189
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate?
The IUPAC name of methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate (CID 154647076) is methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate is COC(=O)c1cccc(C)c1-c1ccccc1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate?
The InChIKey is MXPVDZJSIVABDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2/c1-19-10-8-17-25(27(28)29-2)26(19)24-16-7-6-15-23(24)22-14-9-13-21(18-22)20-11-4-3-5-12-20/h3-18H,1-2H3.
What are the key properties of methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate?
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate is sourced from PubChem (CID 154647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).