4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid

C21H25NO2 — CID 56591597

IUPAC4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)CC(C(C)(C)c2ccccc2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H25NO2/c1-20(2)13-18(21(3,4)15-8-6-5-7-9-15)22-17-11-10-14(19(23)24)12-16(17)20/h5-12,18,22H,13H2,1-4H3,(H,23,24)
InChIKeyNFLHSEFSEHFQQK-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.82
Rot. Bonds3

About 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid

4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 56591597) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID56591597
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)CC(C(C)(C)c2ccccc2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H25NO2/c1-20(2)13-18(21(3,4)15-8-6-5-7-9-15)22-17-11-10-14(19(23)24)12-16(17)20/h5-12,18,22H,13H2,1-4H3,(H,23,24)
InChIKeyNFLHSEFSEHFQQK-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid (CID 56591597) is 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)CC(C(C)(C)c2ccccc2)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is NFLHSEFSEHFQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-20(2)13-18(21(3,4)15-8-6-5-7-9-15)22-17-11-10-14(19(23)24)12-16(17)20/h5-12,18,22H,13H2,1-4H3,(H,23,24).
What are the key properties of 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid?
4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-phenylpropan-2-yl)-2,3-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 56591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).