propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

C29H32N2O4 — CID 67363707

IUPACpropan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCc1ccc(-n2c(-c3ccccc3)nc3cc(OCCCCCC(=O)OC(C)C)c(O)cc32)cc1
InChIInChI=1S/C29H32N2O4/c1-20(2)35-28(33)12-8-5-9-17-34-27-18-24-25(19-26(27)32)31(23-15-13-21(3)14-16-23)29(30-24)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-20,32H,5,8-9,12,17H2,1-3H3
InChIKeyDXAVMVNXFCWMPW-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.60
Rot. Bonds10

About propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 67363707) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID67363707
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namepropan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCc1ccc(-n2c(-c3ccccc3)nc3cc(OCCCCCC(=O)OC(C)C)c(O)cc32)cc1
InChIInChI=1S/C29H32N2O4/c1-20(2)35-28(33)12-8-5-9-17-34-27-18-24-25(19-26(27)32)31(23-15-13-21(3)14-16-23)29(30-24)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-20,32H,5,8-9,12,17H2,1-3H3
InChIKeyDXAVMVNXFCWMPW-UHFFFAOYSA-N
XLogP6.60
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 67363707) is propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is Cc1ccc(-n2c(-c3ccccc3)nc3cc(OCCCCCC(=O)OC(C)C)c(O)cc32)cc1.
What is the InChIKey of propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is DXAVMVNXFCWMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20(2)35-28(33)12-8-5-9-17-34-27-18-24-25(19-26(27)32)31(23-15-13-21(3)14-16-23)29(30-24)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-20,32H,5,8-9,12,17H2,1-3H3.
What are the key properties of propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 472.59 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 67363707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).