[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate

C23H20ClNO3 — CID 91531257

IUPAC[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate
SMILESCc1cc(Cl)ccc1-c1cccc2c1OC(OC(=O)NCc1ccccc1)C2
InChIInChI=1S/C23H20ClNO3/c1-15-12-18(24)10-11-19(15)20-9-5-8-17-13-21(27-22(17)20)28-23(26)25-14-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3,(H,25,26)
InChIKeyIHTMZORNGUYODS-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.50
Rot. Bonds4

About [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate

[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate (PubChem CID 91531257) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate
PubChem CID91531257
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate
SMILESCc1cc(Cl)ccc1-c1cccc2c1OC(OC(=O)NCc1ccccc1)C2
InChIInChI=1S/C23H20ClNO3/c1-15-12-18(24)10-11-19(15)20-9-5-8-17-13-21(27-22(17)20)28-23(26)25-14-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3,(H,25,26)
InChIKeyIHTMZORNGUYODS-UHFFFAOYSA-N
XLogP5.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate with MolForge

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Related Compounds

N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 91313249
[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 68964315
[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid
CID 68967619
benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599163
methyl N-benzyl-N-[[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 91356613
1-N-benzyl-1-N'-(4-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974824
[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
CID 68963634
(4-methyl-5-oxo-2H-furan-2-yl) N-benzylcarbamate
CID 67449986
1-N-benzyl-4-N-(5-chloro-2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147946
7-(2-chlorophenyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran
CID 69108274
2-(3-chlorophenyl)-N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42317627
N-benzyl-2-[(4-chloro-2-methylphenyl)methylamino]acetamide
CID 104853952

Frequently Asked Questions

What is the IUPAC name of [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate?
The IUPAC name of [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate (CID 91531257) is [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate.
What is the SMILES notation for [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate?
The canonical SMILES for [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate is Cc1cc(Cl)ccc1-c1cccc2c1OC(OC(=O)NCc1ccccc1)C2.
What is the InChIKey of [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate?
The InChIKey is IHTMZORNGUYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-15-12-18(24)10-11-19(15)20-9-5-8-17-13-21(27-22(17)20)28-23(26)25-14-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3,(H,25,26).
What are the key properties of [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate?
[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate has a molecular weight of 393.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate is sourced from PubChem (CID 91531257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).