1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid

C24H27Cl2NO3 — CID 168922303

IUPAC1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid
SMILESCC1(C)CC(N2CCC(C(=O)O)CC2)c2ccc(OCc3c(Cl)cccc3Cl)cc21
InChIInChI=1S/C24H27Cl2NO3/c1-24(2)13-22(27-10-8-15(9-11-27)23(28)29)17-7-6-16(12-19(17)24)30-14-18-20(25)4-3-5-21(18)26/h3-7,12,15,22H,8-11,13-14H2,1-2H3,(H,28,29)
InChIKeyJAHRMWWDIPJAOE-UHFFFAOYSA-N
MW448.39 g/mol
LogP6.09
Rot. Bonds5

About 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid

1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid (PubChem CID 168922303) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid
PubChem CID168922303
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Name1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid
SMILESCC1(C)CC(N2CCC(C(=O)O)CC2)c2ccc(OCc3c(Cl)cccc3Cl)cc21
InChIInChI=1S/C24H27Cl2NO3/c1-24(2)13-22(27-10-8-15(9-11-27)23(28)29)17-7-6-16(12-19(17)24)30-14-18-20(25)4-3-5-21(18)26/h3-7,12,15,22H,8-11,13-14H2,1-2H3,(H,28,29)
InChIKeyJAHRMWWDIPJAOE-UHFFFAOYSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 168922296
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155308482
5-[(2,6-dichlorophenyl)methoxy]pyridine-2-carboxylic acid
CID 79793988
1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461870
(2R,4R)-2-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044847
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 168922250

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid (CID 168922303) is 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid is CC1(C)CC(N2CCC(C(=O)O)CC2)c2ccc(OCc3c(Cl)cccc3Cl)cc21.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid?
The InChIKey is JAHRMWWDIPJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-24(2)13-22(27-10-8-15(9-11-27)23(28)29)17-7-6-16(12-19(17)24)30-14-18-20(25)4-3-5-21(18)26/h3-7,12,15,22H,8-11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid?
1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid has a molecular weight of 448.39 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168922303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).