2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile

C22H20N4O5 — CID 71496312

IUPAC2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CC#N)c23)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-27-15-6-5-14(20-19(15)24-11-26(20)8-7-23)21-18(25-12-31-21)13-9-16(28-2)22(30-4)17(10-13)29-3/h5-6,9-12H,8H2,1-4H3
InChIKeyHNXWOLJWRDKLCP-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile

2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile (PubChem CID 71496312) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile
PubChem CID71496312
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CC#N)c23)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-27-15-6-5-14(20-19(15)24-11-26(20)8-7-23)21-18(25-12-31-21)13-9-16(28-2)22(30-4)17(10-13)29-3/h5-6,9-12H,8H2,1-4H3
InChIKeyHNXWOLJWRDKLCP-UHFFFAOYSA-N
XLogP3.92
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile (CID 71496312) is 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile is COc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CC#N)c23)cc(OC)c1OC.
What is the InChIKey of 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile?
The InChIKey is HNXWOLJWRDKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-27-15-6-5-14(20-19(15)24-11-26(20)8-7-23)21-18(25-12-31-21)13-9-16(28-2)22(30-4)17(10-13)29-3/h5-6,9-12H,8H2,1-4H3.
What are the key properties of 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile?
2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile has a molecular weight of 420.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-7-[4-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]benzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 71496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).