2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile

C23H21NO6 — CID 15389638

IUPAC2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC#N)cc3o2)cc1OC1CCCC1
InChIInChI=1S/C23H21NO6/c1-27-19-7-6-14(10-21(19)29-15-4-2-3-5-15)20-13-18(26)23-17(25)11-16(28-9-8-24)12-22(23)30-20/h6-7,10-13,15,25H,2-5,9H2,1H3
InChIKeyNOMXWQXPURCYDY-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile (PubChem CID 15389638) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
PubChem CID15389638
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC#N)cc3o2)cc1OC1CCCC1
InChIInChI=1S/C23H21NO6/c1-27-19-7-6-14(10-21(19)29-15-4-2-3-5-15)20-13-18(26)23-17(25)11-16(28-9-8-24)12-22(23)30-20/h6-7,10-13,15,25H,2-5,9H2,1H3
InChIKeyNOMXWQXPURCYDY-UHFFFAOYSA-N
XLogP4.40
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile?
The IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile (CID 15389638) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile.
What is the SMILES notation for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile?
The canonical SMILES for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile is COc1ccc(-c2cc(=O)c3c(O)cc(OCC#N)cc3o2)cc1OC1CCCC1.
What is the InChIKey of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile?
The InChIKey is NOMXWQXPURCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-27-19-7-6-14(10-21(19)29-15-4-2-3-5-15)20-13-18(26)23-17(25)11-16(28-9-8-24)12-22(23)30-20/h6-7,10-13,15,25H,2-5,9H2,1H3.
What are the key properties of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile?
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile has a molecular weight of 407.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile is sourced from PubChem (CID 15389638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).