4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C21H24N2O4 — CID 2999429

IUPAC4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIInChI=1S/C21H24N2O4/c1-11-13(10-22)18(12-6-16(26-4)20(25)17(7-12)27-5)19-14(23-11)8-21(2,3)9-15(19)24/h6-7,18,23,25H,8-9H2,1-5H3
InChIKeyPOTVRDCWQZDICL-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.54
Rot. Bonds3

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2999429) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2999429
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIInChI=1S/C21H24N2O4/c1-11-13(10-22)18(12-6-16(26-4)20(25)17(7-12)27-5)19-14(23-11)8-21(2,3)9-15(19)24/h6-7,18,23,25H,8-9H2,1-5H3
InChIKeyPOTVRDCWQZDICL-UHFFFAOYSA-N
XLogP3.54
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2999429) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is POTVRDCWQZDICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-11-13(10-22)18(12-6-16(26-4)20(25)17(7-12)27-5)19-14(23-11)8-21(2,3)9-15(19)24/h6-7,18,23,25H,8-9H2,1-5H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 368.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2999429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).