2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide

C28H25ClFNO4 — CID 2108311

IUPAC2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl
InChIInChI=1S/C28H25ClFNO4/c1-17(11-12-19-7-4-3-5-8-19)31-25(32)16-34-20-13-14-21-24(15-20)35-18(2)26(28(21)33)27-22(29)9-6-10-23(27)30/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,31,32)/t17-/m0/s1
InChIKeyBWKLQIDKCPMTEA-KRWDZBQOSA-N
MW493.96 g/mol
LogP6.08
Rot. Bonds8

About 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 2108311) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID2108311
Molecular FormulaC28H25ClFNO4
Molecular Weight493.96 g/mol
Exact Mass493.15
IUPAC Name2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl
InChIInChI=1S/C28H25ClFNO4/c1-17(11-12-19-7-4-3-5-8-19)31-25(32)16-34-20-13-14-21-24(15-20)35-18(2)26(28(21)33)27-22(29)9-6-10-23(27)30/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,31,32)/t17-/m0/s1
InChIKeyBWKLQIDKCPMTEA-KRWDZBQOSA-N
XLogP6.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 7613115
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2695560
3-(2-chloro-6-fluorophenyl)-2-methyl-7-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]chromen-4-one
CID 2387610
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24581990
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
N-(2,6-dimethylphenyl)-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7714060
2-[3-(4-fluorophenoxy)-2-methyl-4-oxochromen-7-yl]oxy-N-(2-fluorophenyl)acetamide
CID 2405473
2-(4-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552551
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 2108311) is 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide is Cc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl.
What is the InChIKey of 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is BWKLQIDKCPMTEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-17(11-12-19-7-4-3-5-8-19)31-25(32)16-34-20-13-14-21-24(15-20)35-18(2)26(28(21)33)27-22(29)9-6-10-23(27)30/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 493.96 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2108311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).