[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate

C30H28N2O4 — CID 100931668

IUPAC[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate
SMILESCCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-3-4-5-7-14-21-17-22-27(18-26(21)36-30(34)20-12-8-6-9-13-20)35-19-23(28(22)33)29-31-24-15-10-11-16-25(24)32(29)2/h6,8-13,15-19H,3-5,7,14H2,1-2H3
InChIKeyJRXHNCYHCOHRKW-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.69
Rot. Bonds8

About [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate

[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate (PubChem CID 100931668) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate.

Molecular Properties

Compound Name[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate
PubChem CID100931668
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate
SMILESCCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-3-4-5-7-14-21-17-22-27(18-26(21)36-30(34)20-12-8-6-9-13-20)35-19-23(28(22)33)29-31-24-15-10-11-16-25(24)32(29)2/h6,8-13,15-19H,3-5,7,14H2,1-2H3
InChIKeyJRXHNCYHCOHRKW-UHFFFAOYSA-N
XLogP6.69
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate
CID 3092570
[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
CID 18590556
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
CID 1130511
(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771
(2-butyl-4-methylphenyl) benzoate
CID 70578345
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid
CID 4850891
2-phenyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]acetamide
CID 16993334
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
2-amino-7,8-dimethyl-3-(1-methylbenzimidazol-2-yl)chromeno[2,3-b]pyridin-5-one
CID 75366120
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
CID 20556662

Frequently Asked Questions

What is the IUPAC name of [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate?
The IUPAC name of [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate (CID 100931668) is [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate.
What is the SMILES notation for [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate?
The canonical SMILES for [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate is CCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccccc1.
What is the InChIKey of [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate?
The InChIKey is JRXHNCYHCOHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-4-5-7-14-21-17-22-27(18-26(21)36-30(34)20-12-8-6-9-13-20)35-19-23(28(22)33)29-31-24-15-10-11-16-25(24)32(29)2/h6,8-13,15-19H,3-5,7,14H2,1-2H3.
What are the key properties of [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate?
[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate has a molecular weight of 480.56 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate is sourced from PubChem (CID 100931668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).