benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid

C24H21Cl2NO3 — CID 69108251

IUPACbenzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
SMILESCc1cc2c(c(-c3c(Cl)cccc3Cl)c1)OC(CN(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C24H21Cl2NO3/c1-15-10-17-12-18(14-27(24(28)29)13-16-6-3-2-4-7-16)30-23(17)19(11-15)22-20(25)8-5-9-21(22)26/h2-11,18H,12-14H2,1H3,(H,28,29)
InChIKeyXKAAQNRBYGESCE-UHFFFAOYSA-N
MW442.34 g/mol
LogP6.45
Rot. Bonds5

About benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid

benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid (PubChem CID 69108251) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
PubChem CID69108251
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Namebenzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid
SMILESCc1cc2c(c(-c3c(Cl)cccc3Cl)c1)OC(CN(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C24H21Cl2NO3/c1-15-10-17-12-18(14-27(24(28)29)13-16-6-3-2-4-7-16)30-23(17)19(11-15)22-20(25)8-5-9-21(22)26/h2-11,18H,12-14H2,1H3,(H,28,29)
InChIKeyXKAAQNRBYGESCE-UHFFFAOYSA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid (CID 69108251) is benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid is Cc1cc2c(c(-c3c(Cl)cccc3Cl)c1)OC(CN(Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
The InChIKey is XKAAQNRBYGESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c1-15-10-17-12-18(14-27(24(28)29)13-16-6-3-2-4-7-16)30-23(17)19(11-15)22-20(25)8-5-9-21(22)26/h2-11,18H,12-14H2,1H3,(H,28,29).
What are the key properties of benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid?
benzyl-[[7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid has a molecular weight of 442.34 g/mol, XLogP of 6.45, 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-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamic acid is sourced from PubChem (CID 69108251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).