[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate

C25H21N3O5 — CID 153349801

IUPAC[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate
SMILESNC(=O)CCc1oc2cc(OC(=O)c3ccccc3)ccc2c1C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C25H21N3O5/c26-16-10-15(11-17(27)12-16)24(30)23-19-7-6-18(32-25(31)14-4-2-1-3-5-14)13-21(19)33-20(23)8-9-22(28)29/h1-7,10-13H,8-9,26-27H2,(H2,28,29)
InChIKeyNQVRYNJNMKRZQZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.47
Rot. Bonds7

About [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate

[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate (PubChem CID 153349801) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate
PubChem CID153349801
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate
SMILESNC(=O)CCc1oc2cc(OC(=O)c3ccccc3)ccc2c1C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C25H21N3O5/c26-16-10-15(11-17(27)12-16)24(30)23-19-7-6-18(32-25(31)14-4-2-1-3-5-14)13-21(19)33-20(23)8-9-22(28)29/h1-7,10-13H,8-9,26-27H2,(H2,28,29)
InChIKeyNQVRYNJNMKRZQZ-UHFFFAOYSA-N
XLogP3.47
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
CID 153349782
6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide
CID 161035221
4-[3-(3,5-diamino-4-hydroxybenzoyl)-6-hex-1-en-2-yloxy-1-benzofuran-2-yl]butanamide
CID 162065441
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone
CID 139569302
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate
CID 139992886
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate?
The IUPAC name of [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate (CID 153349801) is [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate is NC(=O)CCc1oc2cc(OC(=O)c3ccccc3)ccc2c1C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate?
The InChIKey is NQVRYNJNMKRZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c26-16-10-15(11-17(27)12-16)24(30)23-19-7-6-18(32-25(31)14-4-2-1-3-5-14)13-21(19)33-20(23)8-9-22(28)29/h1-7,10-13H,8-9,26-27H2,(H2,28,29).
What are the key properties of [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate?
[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 153349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).