4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C26H18N2O3 — CID 990374

IUPAC4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2
InChIInChI=1S/C26H18N2O3/c27-15-21-24(23-11-6-14-30-23)20-13-12-17-7-4-5-10-19(17)25(20)28-26(21)31-16-22(29)18-8-2-1-3-9-18/h1-11,14H,12-13,16H2
InChIKeyUSQFYYJXTYCJKI-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.24
Rot. Bonds5

About 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 990374) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID990374
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2
InChIInChI=1S/C26H18N2O3/c27-15-21-24(23-11-6-14-30-23)20-13-12-17-7-4-5-10-19(17)25(20)28-26(21)31-16-22(29)18-8-2-1-3-9-18/h1-11,14H,12-13,16H2
InChIKeyUSQFYYJXTYCJKI-UHFFFAOYSA-N
XLogP5.24
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 990374) is 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2.
What is the InChIKey of 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is USQFYYJXTYCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c27-15-21-24(23-11-6-14-30-23)20-13-12-17-7-4-5-10-19(17)25(20)28-26(21)31-16-22(29)18-8-2-1-3-9-18/h1-11,14H,12-13,16H2.
What are the key properties of 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 406.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-phenacyloxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).