methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

C33H30N2O3 — CID 67365288

IUPACmethyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4c(c3)Cc3ccccc3-4)c2c1
InChIInChI=1S/C33H30N2O3/c1-37-32(36)14-6-3-9-19-38-27-16-18-30-31(22-27)35(33(34-30)23-10-4-2-5-11-23)26-15-17-29-25(21-26)20-24-12-7-8-13-28(24)29/h2,4-5,7-8,10-13,15-18,21-22H,3,6,9,14,19-20H2,1H3
InChIKeyNHKSTKIOVAIJQC-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.38
Rot. Bonds9

About methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 67365288) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID67365288
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Namemethyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4c(c3)Cc3ccccc3-4)c2c1
InChIInChI=1S/C33H30N2O3/c1-37-32(36)14-6-3-9-19-38-27-16-18-30-31(22-27)35(33(34-30)23-10-4-2-5-11-23)26-15-17-29-25(21-26)20-24-12-7-8-13-28(24)29/h2,4-5,7-8,10-13,15-18,21-22H,3,6,9,14,19-20H2,1H3
InChIKeyNHKSTKIOVAIJQC-UHFFFAOYSA-N
XLogP7.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 67365288) is methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4c(c3)Cc3ccccc3-4)c2c1.
What is the InChIKey of methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is NHKSTKIOVAIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-37-32(36)14-6-3-9-19-38-27-16-18-30-31(22-27)35(33(34-30)23-10-4-2-5-11-23)26-15-17-29-25(21-26)20-24-12-7-8-13-28(24)29/h2,4-5,7-8,10-13,15-18,21-22H,3,6,9,14,19-20H2,1H3.
What are the key properties of methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 502.61 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 67365288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).