4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one

C23H21ClFNO4 — CID 142547510

IUPAC4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
SMILESCC(Oc1ccc2c(-c3cccc(F)c3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1
InChIInChI=1S/C23H21ClFNO4/c1-14(23(28)26-10-3-2-4-11-26)29-15-8-9-16-18(13-21(27)30-20(16)12-15)17-6-5-7-19(25)22(17)24/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyZCJRWSXGNUDQPZ-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.03
Rot. Bonds4

About 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one

4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one (PubChem CID 142547510) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
PubChem CID142547510
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
SMILESCC(Oc1ccc2c(-c3cccc(F)c3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1
InChIInChI=1S/C23H21ClFNO4/c1-14(23(28)26-10-3-2-4-11-26)29-15-8-9-16-18(13-21(27)30-20(16)12-15)17-6-5-7-19(25)22(17)24/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyZCJRWSXGNUDQPZ-UHFFFAOYSA-N
XLogP5.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
CID 176668524
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one (CID 142547510) is 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one is CC(Oc1ccc2c(-c3cccc(F)c3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one?
The InChIKey is ZCJRWSXGNUDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-14(23(28)26-10-3-2-4-11-26)29-15-8-9-16-18(13-21(27)30-20(16)12-15)17-6-5-7-19(25)22(17)24/h5-9,12-14H,2-4,10-11H2,1H3.
What are the key properties of 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one?
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one has a molecular weight of 429.88 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one is sourced from PubChem (CID 142547510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).