2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid

C25H24ClNO6 — CID 138490837

IUPAC2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C25H24ClNO6/c1-15(25(31)27-10-4-5-16(14-27)11-23(28)29)32-17-8-9-19-20(13-24(30)33-22(19)12-17)18-6-2-3-7-21(18)26/h2-3,6-9,12-13,15-16H,4-5,10-11,14H2,1H3,(H,28,29)
InChIKeyYPFYEYFAHXBPKG-UHFFFAOYSA-N
MW469.92 g/mol
LogP4.59
Rot. Bonds6

About 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid

2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid (PubChem CID 138490837) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
PubChem CID138490837
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C25H24ClNO6/c1-15(25(31)27-10-4-5-16(14-27)11-23(28)29)32-17-8-9-19-20(13-24(30)33-22(19)12-17)18-6-2-3-7-21(18)26/h2-3,6-9,12-13,15-16H,4-5,10-11,14H2,1H3,(H,28,29)
InChIKeyYPFYEYFAHXBPKG-UHFFFAOYSA-N
XLogP4.59
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175046611
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxy-N-(1-cyclopentylpropan-2-yl)propanamide
CID 155119674

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid (CID 138490837) is 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid is CC(Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The InChIKey is YPFYEYFAHXBPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-15(25(31)27-10-4-5-16(14-27)11-23(28)29)32-17-8-9-19-20(13-24(30)33-22(19)12-17)18-6-2-3-7-21(18)26/h2-3,6-9,12-13,15-16H,4-5,10-11,14H2,1H3,(H,28,29).
What are the key properties of 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid has a molecular weight of 469.92 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 138490837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).