4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid

C26H27NO2 — CID 91264407

IUPAC4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid
SMILESCc1ccc(CN2CC(Cc3ccc(C(=O)O)cc3)Cc3ccccc32)c(C)c1
InChIInChI=1S/C26H27NO2/c1-18-7-10-24(19(2)13-18)17-27-16-21(15-23-5-3-4-6-25(23)27)14-20-8-11-22(12-9-20)26(28)29/h3-13,21H,14-17H2,1-2H3,(H,28,29)
InChIKeyLXTDXIIDIYSDIS-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.42
Rot. Bonds5

About 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid

4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid (PubChem CID 91264407) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid
PubChem CID91264407
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid
SMILESCc1ccc(CN2CC(Cc3ccc(C(=O)O)cc3)Cc3ccccc32)c(C)c1
InChIInChI=1S/C26H27NO2/c1-18-7-10-24(19(2)13-18)17-27-16-21(15-23-5-3-4-6-25(23)27)14-20-8-11-22(12-9-20)26(28)29/h3-13,21H,14-17H2,1-2H3,(H,28,29)
InChIKeyLXTDXIIDIYSDIS-UHFFFAOYSA-N
XLogP5.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-methylbenzenecarboximidamide
CID 114483358
1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 114346535
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzenecarboximidamide
CID 114483353
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 80565337
1-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903042
2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
CID 11454939
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
CID 106865343
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 135251968

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid (CID 91264407) is 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid is Cc1ccc(CN2CC(Cc3ccc(C(=O)O)cc3)Cc3ccccc32)c(C)c1.
What is the InChIKey of 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid?
The InChIKey is LXTDXIIDIYSDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-18-7-10-24(19(2)13-18)17-27-16-21(15-23-5-3-4-6-25(23)27)14-20-8-11-22(12-9-20)26(28)29/h3-13,21H,14-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid?
4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid has a molecular weight of 385.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 91264407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).