[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate

C20H15ClO6 — CID 2146264

IUPAC[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)O[C@@H](C)C(=O)c3cccc(Cl)c3)cc2c1
InChIInChI=1S/C20H15ClO6/c1-11(18(22)12-4-3-5-14(21)8-12)26-19(23)16-10-13-9-15(25-2)6-7-17(13)27-20(16)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyRJPYZCWEPLSNRS-NSHDSACASA-N
MW386.79 g/mol
LogP3.88
Rot. Bonds5

About [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 2146264) has the molecular formula C20H15ClO6 and a molecular weight of 386.79 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID2146264
Molecular FormulaC20H15ClO6
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)O[C@@H](C)C(=O)c3cccc(Cl)c3)cc2c1
InChIInChI=1S/C20H15ClO6/c1-11(18(22)12-4-3-5-14(21)8-12)26-19(23)16-10-13-9-15(25-2)6-7-17(13)27-20(16)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyRJPYZCWEPLSNRS-NSHDSACASA-N
XLogP3.88
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2146262
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
N'-(2,4-dichlorobenzoyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 21239589
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate (CID 2146264) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate is COc1ccc2oc(=O)c(C(=O)O[C@@H](C)C(=O)c3cccc(Cl)c3)cc2c1.
What is the InChIKey of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is RJPYZCWEPLSNRS-NSHDSACASA-N. The full InChI is InChI=1S/C20H15ClO6/c1-11(18(22)12-4-3-5-14(21)8-12)26-19(23)16-10-13-9-15(25-2)6-7-17(13)27-20(16)24/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate?
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 386.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 2146264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).