benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

C23H18Cl3NO3 — CID 86599163

IUPACbenzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C(NCC1Cc2cccc(-c3c(Cl)cc(Cl)cc3Cl)c2O1)OCc1ccccc1
InChIInChI=1S/C23H18Cl3NO3/c24-16-10-19(25)21(20(26)11-16)18-8-4-7-15-9-17(30-22(15)18)12-27-23(28)29-13-14-5-2-1-3-6-14/h1-8,10-11,17H,9,12-13H2,(H,27,28)
InChIKeyAOBWAVQKFSPIPJ-UHFFFAOYSA-N
MW462.76 g/mol
LogP6.54
Rot. Bonds5

About benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 86599163) has the molecular formula C23H18Cl3NO3 and a molecular weight of 462.76 g/mol. Its IUPAC name is benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
PubChem CID86599163
Molecular FormulaC23H18Cl3NO3
Molecular Weight462.76 g/mol
Exact Mass461.04
IUPAC Namebenzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C(NCC1Cc2cccc(-c3c(Cl)cc(Cl)cc3Cl)c2O1)OCc1ccccc1
InChIInChI=1S/C23H18Cl3NO3/c24-16-10-19(25)21(20(26)11-16)18-8-4-7-15-9-17(30-22(15)18)12-27-23(28)29-13-14-5-2-1-3-6-14/h1-8,10-11,17H,9,12-13H2,(H,27,28)
InChIKeyAOBWAVQKFSPIPJ-UHFFFAOYSA-N
XLogP6.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[5-chloro-7-(2,6-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599255
benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599100
benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
CID 86598544
benzyl N-[(4-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 86601824
benzyl N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 16921139
2-(4-chlorophenyl)-N-[[(2S)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42171221
[(2S)-7-(2,6-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 129394986
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamic acid
CID 68963532
[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate
CID 91531257
N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 91313249
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (CID 86599163) is benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is O=C(NCC1Cc2cccc(-c3c(Cl)cc(Cl)cc3Cl)c2O1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is AOBWAVQKFSPIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3NO3/c24-16-10-19(25)21(20(26)11-16)18-8-4-7-15-9-17(30-22(15)18)12-27-23(28)29-13-14-5-2-1-3-6-14/h1-8,10-11,17H,9,12-13H2,(H,27,28).
What are the key properties of benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 462.76 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 86599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).