(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone

C26H26N2O4 — CID 139569302

IUPAC(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone
SMILESCCCc1oc2cc(OCCc3ccccc3)ccc2c1C(=O)c1cc(N)c(O)c(N)c1
InChIInChI=1S/C26H26N2O4/c1-2-6-22-24(25(29)17-13-20(27)26(30)21(28)14-17)19-10-9-18(15-23(19)32-22)31-12-11-16-7-4-3-5-8-16/h3-5,7-10,13-15,30H,2,6,11-12,27-28H2,1H3
InChIKeyRNVBYWJTTJFNNT-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.11
Rot. Bonds8

About (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone

(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone (PubChem CID 139569302) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone
PubChem CID139569302
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone
SMILESCCCc1oc2cc(OCCc3ccccc3)ccc2c1C(=O)c1cc(N)c(O)c(N)c1
InChIInChI=1S/C26H26N2O4/c1-2-6-22-24(25(29)17-13-20(27)26(30)21(28)14-17)19-10-9-18(15-23(19)32-22)31-12-11-16-7-4-3-5-8-16/h3-5,7-10,13-15,30H,2,6,11-12,27-28H2,1H3
InChIKeyRNVBYWJTTJFNNT-UHFFFAOYSA-N
XLogP5.11
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone
CID 159458102
4-[3-(3,5-diamino-4-hydroxybenzoyl)-6-hex-1-en-2-yloxy-1-benzofuran-2-yl]butanamide
CID 162065441
6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide
CID 161035221
[2-(3-amino-3-oxopropyl)-3-(3,5-diaminobenzoyl)-1-benzofuran-6-yl] benzoate
CID 153349801
(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
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
CID 82064270
[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
CID 13423021
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
4-amino-7-butoxychromen-2-one
CID 175494716
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775

Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone?
The IUPAC name of (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone (CID 139569302) is (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone is CCCc1oc2cc(OCCc3ccccc3)ccc2c1C(=O)c1cc(N)c(O)c(N)c1.
What is the InChIKey of (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone?
The InChIKey is RNVBYWJTTJFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-2-6-22-24(25(29)17-13-20(27)26(30)21(28)14-17)19-10-9-18(15-23(19)32-22)31-12-11-16-7-4-3-5-8-16/h3-5,7-10,13-15,30H,2,6,11-12,27-28H2,1H3.
What are the key properties of (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone?
(3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone has a molecular weight of 430.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-4-hydroxyphenyl)-[6-(2-phenylethoxy)-2-propyl-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 139569302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).