methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate

C29H29FN2O3 — CID 10116239

IUPACmethyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C/C=C/c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O3/c1-34-28(33)12-6-3-7-20-35-25-17-18-27-26(21-25)31-29(23-10-4-2-5-11-23)32(27)19-8-9-22-13-15-24(30)16-14-22/h2,4-5,8-11,13-18,21H,3,6-7,12,19-20H2,1H3/b9-8+
InChIKeyMQCSPZYKSFVIKO-CMDGGOBGSA-N
MW472.56 g/mol
LogP6.67
Rot. Bonds11

About methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10116239) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10116239
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Namemethyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C/C=C/c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O3/c1-34-28(33)12-6-3-7-20-35-25-17-18-27-26(21-25)31-29(23-10-4-2-5-11-23)32(27)19-8-9-22-13-15-24(30)16-14-22/h2,4-5,8-11,13-18,21H,3,6-7,12,19-20H2,1H3/b9-8+
InChIKeyMQCSPZYKSFVIKO-CMDGGOBGSA-N
XLogP6.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.67
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-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10116239) is methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is MQCSPZYKSFVIKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-34-28(33)12-6-3-7-20-35-25-17-18-27-26(21-25)31-29(23-10-4-2-5-11-23)32(27)19-8-9-22-13-15-24(30)16-14-22/h2,4-5,8-11,13-18,21H,3,6-7,12,19-20H2,1H3/b9-8+.
What are the key properties of methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 472.56 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10116239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).