3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one

C19H13Cl2NO3 — CID 58759625

IUPAC3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc3c(cc12)C(=O)CCC3
InChIInChI=1S/C19H13Cl2NO3/c20-10-4-5-11(14(21)7-10)18(24)19-17(22)13-8-12-9(6-16(13)25-19)2-1-3-15(12)23/h4-8H,1-3,22H2
InChIKeyOTFHODDSFFGUOI-UHFFFAOYSA-N
MW374.22 g/mol
LogP5.07
Rot. Bonds2

About 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one

3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one (PubChem CID 58759625) has the molecular formula C19H13Cl2NO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one.

Molecular Properties

Compound Name3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
PubChem CID58759625
Molecular FormulaC19H13Cl2NO3
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc3c(cc12)C(=O)CCC3
InChIInChI=1S/C19H13Cl2NO3/c20-10-4-5-11(14(21)7-10)18(24)19-17(22)13-8-12-9(6-16(13)25-19)2-1-3-15(12)23/h4-8H,1-3,22H2
InChIKeyOTFHODDSFFGUOI-UHFFFAOYSA-N
XLogP5.07
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.22
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The IUPAC name of 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one (CID 58759625) is 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one.
What is the SMILES notation for 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The canonical SMILES for 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc3c(cc12)C(=O)CCC3.
What is the InChIKey of 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The InChIKey is OTFHODDSFFGUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO3/c20-10-4-5-11(14(21)7-10)18(24)19-17(22)13-8-12-9(6-16(13)25-19)2-1-3-15(12)23/h4-8H,1-3,22H2.
What are the key properties of 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one has a molecular weight of 374.22 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4-dichlorobenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one is sourced from PubChem (CID 58759625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).