7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one

C30H30FN3O3 — CID 71492457

IUPAC7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCCN(Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)ccc12
InChIInChI=1S/C30H30FN3O3/c1-21-18-30(35)37-28-19-24(14-15-25(21)28)36-17-7-3-2-6-16-34(23-12-10-22(31)11-13-23)20-29-32-26-8-4-5-9-27(26)33-29/h4-5,8-15,18-19H,2-3,6-7,16-17,20H2,1H3,(H,32,33)
InChIKeyXJTPUSNFYDOYMM-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.76
Rot. Bonds11

About 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one

7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one (PubChem CID 71492457) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one
PubChem CID71492457
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCCN(Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)ccc12
InChIInChI=1S/C30H30FN3O3/c1-21-18-30(35)37-28-19-24(14-15-25(21)28)36-17-7-3-2-6-16-34(23-12-10-22(31)11-13-23)20-29-32-26-8-4-5-9-27(26)33-29/h4-5,8-15,18-19H,2-3,6-7,16-17,20H2,1H3,(H,32,33)
InChIKeyXJTPUSNFYDOYMM-UHFFFAOYSA-N
XLogP6.76
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one (CID 71492457) is 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCCCCCN(Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)ccc12.
What is the InChIKey of 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one?
The InChIKey is XJTPUSNFYDOYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-21-18-30(35)37-28-19-24(14-15-25(21)28)36-17-7-3-2-6-16-34(23-12-10-22(31)11-13-23)20-29-32-26-8-4-5-9-27(26)33-29/h4-5,8-15,18-19H,2-3,6-7,16-17,20H2,1H3,(H,32,33).
What are the key properties of 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one?
7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one has a molecular weight of 499.59 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[N-(1H-benzimidazol-2-ylmethyl)-4-fluoroanilino]hexoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71492457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).