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

C20H22N2O2 — CID 2818321

IUPAC4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C20H22N2O2/c1-12-15(11-21)18(13-6-5-7-14(8-13)24-4)19-16(22-12)9-20(2,3)10-17(19)23/h5-8,18,22H,9-10H2,1-4H3
InChIKeyJUEIAJWYHNTPIA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.82
Rot. Bonds2

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

4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2818321) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2818321
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C20H22N2O2/c1-12-15(11-21)18(13-6-5-7-14(8-13)24-4)19-16(22-12)9-20(2,3)10-17(19)23/h5-8,18,22H,9-10H2,1-4H3
InChIKeyJUEIAJWYHNTPIA-UHFFFAOYSA-N
XLogP3.82
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2818321) is 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is COc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JUEIAJWYHNTPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12-15(11-21)18(13-6-5-7-14(8-13)24-4)19-16(22-12)9-20(2,3)10-17(19)23/h5-8,18,22H,9-10H2,1-4H3.
What are the key properties of 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2818321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).