2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile

C25H26N2O3 — CID 11003946

IUPAC2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile
SMILESC=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C25H26N2O3/c1-6-7-18-22-16(8-9-17-21(22)15(2)14-25(3,4)27-17)23-19(30-18)10-11-20(24(23)28-5)29-13-12-26/h6,8-11,14,18,27H,1,7,13H2,2-5H3
InChIKeyBXRWJRAKHHVCNU-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.88
Rot. Bonds5

About 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile

2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile (PubChem CID 11003946) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile
PubChem CID11003946
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile
SMILESC=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C25H26N2O3/c1-6-7-18-22-16(8-9-17-21(22)15(2)14-25(3,4)27-17)23-19(30-18)10-11-20(24(23)28-5)29-13-12-26/h6,8-11,14,18,27H,1,7,13H2,2-5H3
InChIKeyBXRWJRAKHHVCNU-UHFFFAOYSA-N
XLogP5.88
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile?
The IUPAC name of 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile (CID 11003946) is 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile is C=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3.
What is the InChIKey of 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile?
The InChIKey is BXRWJRAKHHVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-6-7-18-22-16(8-9-17-21(22)15(2)14-25(3,4)27-17)23-19(30-18)10-11-20(24(23)28-5)29-13-12-26/h6,8-11,14,18,27H,1,7,13H2,2-5H3.
What are the key properties of 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile?
2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile has a molecular weight of 402.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl)oxy]acetonitrile is sourced from PubChem (CID 11003946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).