4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile

C23H20N2O4 — CID 177383268

IUPAC4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
SMILESCOc1ccc2c(c1)CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H20N2O4/c1-27-15-6-8-16-13(10-15)4-7-17-21(18(12-24)23(26)25-22(16)17)14-5-9-19(28-2)20(11-14)29-3/h5-6,8-11H,4,7H2,1-3H3,(H,25,26)
InChIKeyFRUCRPRPNFLHAZ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.70
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile

4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile (PubChem CID 177383268) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
PubChem CID177383268
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
SMILESCOc1ccc2c(c1)CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H20N2O4/c1-27-15-6-8-16-13(10-15)4-7-17-21(18(12-24)23(26)25-22(16)17)14-5-9-19(28-2)20(11-14)29-3/h5-6,8-11H,4,7H2,1-3H3,(H,25,26)
InChIKeyFRUCRPRPNFLHAZ-UHFFFAOYSA-N
XLogP3.70
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile (CID 177383268) is 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile is COc1ccc2c(c1)CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The InChIKey is FRUCRPRPNFLHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-27-15-6-8-16-13(10-15)4-7-17-21(18(12-24)23(26)25-22(16)17)14-5-9-19(28-2)20(11-14)29-3/h5-6,8-11H,4,7H2,1-3H3,(H,25,26).
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 177383268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).