4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile

C20H17N3O2 — CID 54587195

IUPAC4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)OC(c1ccc(C#N)cc1)CC2n1ccnc1
InChIInChI=1S/C20H17N3O2/c1-24-16-6-7-17-18(23-9-8-22-13-23)11-19(25-20(17)10-16)15-4-2-14(12-21)3-5-15/h2-10,13,18-19H,11H2,1H3
InChIKeyKUJNSKVJMZIYFO-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.88
Rot. Bonds3

About 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile

4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile (PubChem CID 54587195) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile
PubChem CID54587195
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)OC(c1ccc(C#N)cc1)CC2n1ccnc1
InChIInChI=1S/C20H17N3O2/c1-24-16-6-7-17-18(23-9-8-22-13-23)11-19(25-20(17)10-16)15-4-2-14(12-21)3-5-15/h2-10,13,18-19H,11H2,1H3
InChIKeyKUJNSKVJMZIYFO-UHFFFAOYSA-N
XLogP3.88
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The IUPAC name of 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile (CID 54587195) is 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The canonical SMILES for 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile is COc1ccc2c(c1)OC(c1ccc(C#N)cc1)CC2n1ccnc1.
What is the InChIKey of 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The InChIKey is KUJNSKVJMZIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-24-16-6-7-17-18(23-9-8-22-13-23)11-19(25-20(17)10-16)15-4-2-14(12-21)3-5-15/h2-10,13,18-19H,11H2,1H3.
What are the key properties of 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-yl-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzonitrile is sourced from PubChem (CID 54587195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).