methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate

C27H20O4 — CID 154647047

IUPACmethyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1-c1ccccc1-c1ccccc1)OCO2
InChIInChI=1S/C27H20O4/c1-29-27(28)24-16-26-25(30-17-31-26)15-23(24)22-14-8-7-13-21(22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-16H,17H2,1H3
InChIKeyLFJMBXVDFKPQNU-UHFFFAOYSA-N
MW408.45 g/mol
LogP6.20
Rot. Bonds4

About methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate

methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 154647047) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
PubChem CID154647047
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Namemethyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1-c1ccccc1-c1ccccc1)OCO2
InChIInChI=1S/C27H20O4/c1-29-27(28)24-16-26-25(30-17-31-26)15-23(24)22-14-8-7-13-21(22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-16H,17H2,1H3
InChIKeyLFJMBXVDFKPQNU-UHFFFAOYSA-N
XLogP6.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate (CID 154647047) is methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1-c1ccccc1-c1ccccc1-c1ccccc1)OCO2.
What is the InChIKey of methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is LFJMBXVDFKPQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4/c1-29-27(28)24-16-26-25(30-17-31-26)15-23(24)22-14-8-7-13-21(22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-16H,17H2,1H3.
What are the key properties of methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate?
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 154647047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).