[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate

C23H21ClFNO4 — CID 87870898

IUPAC[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate
SMILESCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCCC3)ccc12
InChIInChI=1S/C23H21ClFNO4/c1-14-16-9-8-15(29-23(28)26-10-3-2-4-11-26)12-21(16)30-22(27)17(14)13-18-19(24)6-5-7-20(18)25/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyZBOVFLGZPJHMOH-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.47
Rot. Bonds3

About [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate

[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate (PubChem CID 87870898) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate
PubChem CID87870898
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate
SMILESCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCCC3)ccc12
InChIInChI=1S/C23H21ClFNO4/c1-14-16-9-8-15(29-23(28)26-10-3-2-4-11-26)12-21(16)30-22(27)17(14)13-18-19(24)6-5-7-20(18)25/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyZBOVFLGZPJHMOH-UHFFFAOYSA-N
XLogP5.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.47
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

[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
(4-ethyl-2-oxochromen-7-yl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8879823
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 55693252
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55690999
[3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
CID 41025319
[3-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
CID 41025321
[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 123414148
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate?
The IUPAC name of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate (CID 87870898) is [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate.
What is the SMILES notation for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate?
The canonical SMILES for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate is Cc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCCC3)ccc12.
What is the InChIKey of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate?
The InChIKey is ZBOVFLGZPJHMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-14-16-9-8-15(29-23(28)26-10-3-2-4-11-26)12-21(16)30-22(27)17(14)13-18-19(24)6-5-7-20(18)25/h5-9,12H,2-4,10-11,13H2,1H3.
What are the key properties of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate?
[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate is sourced from PubChem (CID 87870898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).