(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one

C14H9Cl2NO2 — CID 6929260

IUPAC(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C14H9Cl2NO2/c15-11-6-5-8(7-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1
InChIKeyGBGWIEJKQADDRM-ZDUSSCGKSA-N
MW294.14 g/mol
LogP4.27
Rot. Bonds2

About (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one

(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one (PubChem CID 6929260) has the molecular formula C14H9Cl2NO2 and a molecular weight of 294.14 g/mol. Its IUPAC name is (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
PubChem CID6929260
Molecular FormulaC14H9Cl2NO2
Molecular Weight294.14 g/mol
Exact Mass293.00
IUPAC Name(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C14H9Cl2NO2/c15-11-6-5-8(7-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1
InChIKeyGBGWIEJKQADDRM-ZDUSSCGKSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isobenzofuran-1(3H)-one, 3-(4-methylphenylamino)-
CID 583657
3-(3,4-dichloroanilino)-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 44627375
3-[(3,4-difluorophenyl)amino]-2-benzofuran-1(3H)-one
CID 3152816
3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-benzofuran-1(3H)-one
CID 3700043
3-anilino-3H-2-benzofuran-1-one
CID 2864713
3-(4-Fluoro-phenylamino)-3H-isobenzofuran-1-one
CID 583967
3-((2,4-difluorophenyl)amino)isobenzofuran-1(3H)-one
CID 654909
3-{[2-(trifluoromethyl)phenyl]amino}-2-benzofuran-1(3H)-one
CID 3152805
3-{[3-(trifluoromethyl)phenyl]amino}-2-benzofuran-1(3H)-one
CID 3152806
3-(3-fluoro-4-methylanilino)-3H-2-benzofuran-1-one
CID 3152829
3-((5-fluoro-2-methylphenyl)amino)isobenzofuran-1(3H)-one
CID 3152830
3-[(2-fluoro-5-methylphenyl)amino]-2-benzofuran-1(3H)-one
CID 3152831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one (CID 6929260) is (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one?
The InChIKey is GBGWIEJKQADDRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H9Cl2NO2/c15-11-6-5-8(7-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one?
(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one has a molecular weight of 294.14 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 6929260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).