benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid

C25H25NO3 — CID 68964247

IUPACbenzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
SMILESCc1cccc(C)c1-c1cccc2c1OC(CN(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C25H25NO3/c1-17-8-6-9-18(2)23(17)22-13-7-12-20-14-21(29-24(20)22)16-26(25(27)28)15-19-10-4-3-5-11-19/h3-13,21H,14-16H2,1-2H3,(H,27,28)
InChIKeyGZOGQJSEDLDDTG-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.45
Rot. Bonds5

About benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid

benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid (PubChem CID 68964247) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
PubChem CID68964247
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
SMILESCc1cccc(C)c1-c1cccc2c1OC(CN(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C25H25NO3/c1-17-8-6-9-18(2)23(17)22-13-7-12-20-14-21(29-24(20)22)16-26(25(27)28)15-19-10-4-3-5-11-19/h3-13,21H,14-16H2,1-2H3,(H,27,28)
InChIKeyGZOGQJSEDLDDTG-UHFFFAOYSA-N
XLogP5.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid (CID 68964247) is benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid is Cc1cccc(C)c1-c1cccc2c1OC(CN(Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The InChIKey is GZOGQJSEDLDDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-17-8-6-9-18(2)23(17)22-13-7-12-20-14-21(29-24(20)22)16-26(25(27)28)15-19-10-4-3-5-11-19/h3-13,21H,14-16H2,1-2H3,(H,27,28).
What are the key properties of benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid has a molecular weight of 387.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68964247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).