1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid

C24H23NO6 — CID 146306482

IUPAC1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C24H23NO6/c1-15(23(27)25-11-9-17(10-12-25)24(28)29)30-18-7-8-19-20(16-5-3-2-4-6-16)14-22(26)31-21(19)13-18/h2-8,13-15,17H,9-12H2,1H3,(H,28,29)
InChIKeyJGNRQMZNEKJFRT-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid

1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid (PubChem CID 146306482) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
PubChem CID146306482
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C24H23NO6/c1-15(23(27)25-11-9-17(10-12-25)24(28)29)30-18-7-8-19-20(16-5-3-2-4-6-16)14-22(26)31-21(19)13-18/h2-8,13-15,17H,9-12H2,1H3,(H,28,29)
InChIKeyJGNRQMZNEKJFRT-UHFFFAOYSA-N
XLogP3.55
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.55
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

methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
(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-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid (CID 146306482) is 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid?
The InChIKey is JGNRQMZNEKJFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-15(23(27)25-11-9-17(10-12-25)24(28)29)30-18-7-8-19-20(16-5-3-2-4-6-16)14-22(26)31-21(19)13-18/h2-8,13-15,17H,9-12H2,1H3,(H,28,29).
What are the key properties of 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid?
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146306482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).