2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid

C25H25ClN2O4 — CID 155127773

IUPAC2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3Cl)ccnc2c1)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C25H25ClN2O4/c1-16(25(31)28-12-9-17(10-13-28)14-24(29)30)32-18-6-7-21-19(8-11-27-23(21)15-18)20-4-2-3-5-22(20)26/h2-8,11,15-17H,9-10,12-14H2,1H3,(H,29,30)
InChIKeyGXNHZLVOUGILSK-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.04
Rot. Bonds6

About 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid

2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid (PubChem CID 155127773) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid
PubChem CID155127773
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3Cl)ccnc2c1)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C25H25ClN2O4/c1-16(25(31)28-12-9-17(10-13-28)14-24(29)30)32-18-6-7-21-19(8-11-27-23(21)15-18)20-4-2-3-5-22(20)26/h2-8,11,15-17H,9-10,12-14H2,1H3,(H,29,30)
InChIKeyGXNHZLVOUGILSK-UHFFFAOYSA-N
XLogP5.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[(2R)-2-[4-[2-(dimethylamino)phenyl]quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127467
2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127469
2-[4-(2-bromophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 170264478
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 155127340
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 155694760
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one;formic acid
CID 155694759
2-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178547
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
2-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119177809
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid (CID 155127773) is 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid is CC(Oc1ccc2c(-c3ccccc3Cl)ccnc2c1)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is GXNHZLVOUGILSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-16(25(31)28-12-9-17(10-13-28)14-24(29)30)32-18-6-7-21-19(8-11-27-23(21)15-18)20-4-2-3-5-22(20)26/h2-8,11,15-17H,9-10,12-14H2,1H3,(H,29,30).
What are the key properties of 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 452.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 155127773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).