[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate

C27H26N2O5 — CID 153349782

IUPAC[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
SMILESCCCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C27H26N2O5/c1-2-3-5-10-22-25(26(31)17-11-18(28)13-19(29)12-17)20-14-21(30)24(15-23(20)33-22)34-27(32)16-8-6-4-7-9-16/h4,6-9,11-15,30H,2-3,5,10,28-29H2,1H3
InChIKeyMDHIXTGISLCIAL-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.49
Rot. Bonds8

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

[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate (PubChem CID 153349782) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
PubChem CID153349782
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
SMILESCCCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C27H26N2O5/c1-2-3-5-10-22-25(26(31)17-11-18(28)13-19(29)12-17)20-14-21(30)24(15-23(20)33-22)34-27(32)16-8-6-4-7-9-16/h4,6-9,11-15,30H,2-3,5,10,28-29H2,1H3
InChIKeyMDHIXTGISLCIAL-UHFFFAOYSA-N
XLogP5.49
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate
CID 139569151
[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate
CID 153349801
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
(3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone
CID 160852502
4-[3-(3,5-diamino-4-hydroxybenzoyl)-6-hex-1-en-2-yloxy-1-benzofuran-2-yl]butanamide
CID 162065441
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate?
The IUPAC name of [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate (CID 153349782) is [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate is CCCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate?
The InChIKey is MDHIXTGISLCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-3-5-10-22-25(26(31)17-11-18(28)13-19(29)12-17)20-14-21(30)24(15-23(20)33-22)34-27(32)16-8-6-4-7-9-16/h4,6-9,11-15,30H,2-3,5,10,28-29H2,1H3.
What are the key properties of [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate?
[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate has a molecular weight of 458.51 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 153349782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).