7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one

C21H20N2O4 — CID 7421263

IUPAC7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC[C@H](O)Cn3c(C)nc4ccccc43)ccc12
InChIInChI=1S/C21H20N2O4/c1-13-9-21(25)27-20-10-16(7-8-17(13)20)26-12-15(24)11-23-14(2)22-18-5-3-4-6-19(18)23/h3-10,15,24H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyJHSDCSJJRAGLRF-OAHLLOKOSA-N
MW364.40 g/mol
LogP3.20
Rot. Bonds5

About 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one

7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one (PubChem CID 7421263) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
PubChem CID7421263
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC[C@H](O)Cn3c(C)nc4ccccc43)ccc12
InChIInChI=1S/C21H20N2O4/c1-13-9-21(25)27-20-10-16(7-8-17(13)20)26-12-15(24)11-23-14(2)22-18-5-3-4-6-19(18)23/h3-10,15,24H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyJHSDCSJJRAGLRF-OAHLLOKOSA-N
XLogP3.20
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 7309443
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
1-(2,3-dimethylphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 46270242
(2R)-1-(2-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 879417
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
(2R)-1-(2-chlorophenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 877426

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one (CID 7421263) is 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OC[C@H](O)Cn3c(C)nc4ccccc43)ccc12.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one?
The InChIKey is JHSDCSJJRAGLRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-9-21(25)27-20-10-16(7-8-17(13)20)26-12-15(24)11-23-14(2)22-18-5-3-4-6-19(18)23/h3-10,15,24H,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one?
7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one has a molecular weight of 364.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 7421263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).