methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate

C34H24O3 — CID 162398645

IUPACmethyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2o1
InChIInChI=1S/C34H24O3/c1-36-34(35)28-22-27-29(23-14-6-2-7-15-23)30(24-16-8-3-9-17-24)31(25-18-10-4-11-19-25)32(33(27)37-28)26-20-12-5-13-21-26/h2-22H,1H3
InChIKeyMGHCCMNVXDHPET-UHFFFAOYSA-N
MW480.56 g/mol
LogP8.89
Rot. Bonds5

About methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate

methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate (PubChem CID 162398645) has the molecular formula C34H24O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate
PubChem CID162398645
Molecular FormulaC34H24O3
Molecular Weight480.56 g/mol
Exact Mass480.17
IUPAC Namemethyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2o1
InChIInChI=1S/C34H24O3/c1-36-34(35)28-22-27-29(23-14-6-2-7-15-23)30(24-16-8-3-9-17-24)31(25-18-10-4-11-19-25)32(33(27)37-28)26-20-12-5-13-21-26/h2-22H,1H3
InChIKeyMGHCCMNVXDHPET-UHFFFAOYSA-N
XLogP8.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate (CID 162398645) is methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2o1.
What is the InChIKey of methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate?
The InChIKey is MGHCCMNVXDHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O3/c1-36-34(35)28-22-27-29(23-14-6-2-7-15-23)30(24-16-8-3-9-17-24)31(25-18-10-4-11-19-25)32(33(27)37-28)26-20-12-5-13-21-26/h2-22H,1H3.
What are the key properties of methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate?
methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 162398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).