[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid

C23H19Cl2NO3 — CID 68967619

IUPAC[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)C1Cc2cccc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C23H19Cl2NO3/c24-16-9-10-17(19(25)13-16)18-8-4-7-15-12-21(29-22(15)18)20(26-23(27)28)11-14-5-2-1-3-6-14/h1-10,13,20-21,26H,11-12H2,(H,27,28)
InChIKeyYTICHINNWVQCJQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP5.84
Rot. Bonds5

About [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid

[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid (PubChem CID 68967619) has the molecular formula C23H19Cl2NO3 and a molecular weight of 428.32 g/mol. Its IUPAC name is [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid
PubChem CID68967619
Molecular FormulaC23H19Cl2NO3
Molecular Weight428.32 g/mol
Exact Mass427.07
IUPAC Name[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)C1Cc2cccc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C23H19Cl2NO3/c24-16-9-10-17(19(25)13-16)18-8-4-7-15-12-21(29-22(15)18)20(26-23(27)28)11-14-5-2-1-3-6-14/h1-10,13,20-21,26H,11-12H2,(H,27,28)
InChIKeyYTICHINNWVQCJQ-UHFFFAOYSA-N
XLogP5.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
CID 68963964
[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
[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
CID 68963634
[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 68964315
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
[(1S)-2-(3-methylphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
CID 87668971
benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599163
7-(2-chlorophenyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran
CID 69108274
[(2S)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
CID 69117647
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764
1-[7-(5-chloro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 91430918

Frequently Asked Questions

What is the IUPAC name of [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid?
The IUPAC name of [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid (CID 68967619) is [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid.
What is the SMILES notation for [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid?
The canonical SMILES for [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid is O=C(O)NC(Cc1ccccc1)C1Cc2cccc(-c3ccc(Cl)cc3Cl)c2O1.
What is the InChIKey of [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid?
The InChIKey is YTICHINNWVQCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO3/c24-16-9-10-17(19(25)13-16)18-8-4-7-15-12-21(29-22(15)18)20(26-23(27)28)11-14-5-2-1-3-6-14/h1-10,13,20-21,26H,11-12H2,(H,27,28).
What are the key properties of [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid?
[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid has a molecular weight of 428.32 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 68967619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).