[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate

C20H15ClO6 — CID 2146262

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)c(=O)oc12
InChIInChI=1S/C20H15ClO6/c1-11(17(22)12-6-8-14(21)9-7-12)26-19(23)15-10-13-4-3-5-16(25-2)18(13)27-20(15)24/h3-11H,1-2H3/t11-/m1/s1
InChIKeyGBXYALANTOLAAT-LLVKDONJSA-N
MW386.79 g/mol
LogP3.88
Rot. Bonds5

About [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 2146262) has the molecular formula C20H15ClO6 and a molecular weight of 386.79 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
PubChem CID2146262
Molecular FormulaC20H15ClO6
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)c(=O)oc12
InChIInChI=1S/C20H15ClO6/c1-11(17(22)12-6-8-14(21)9-7-12)26-19(23)15-10-13-4-3-5-16(25-2)18(13)27-20(15)24/h3-11H,1-2H3/t11-/m1/s1
InChIKeyGBXYALANTOLAAT-LLVKDONJSA-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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
CID 2146264
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419213
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
2-(4-chlorophenyl)imino-8-methoxychromene-3-carboxamide
CID 51366970

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate (CID 2146262) is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate is COc1cccc2cc(C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)c(=O)oc12.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is GBXYALANTOLAAT-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15ClO6/c1-11(17(22)12-6-8-14(21)9-7-12)26-19(23)15-10-13-4-3-5-16(25-2)18(13)27-20(15)24/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate?
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-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 [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 2146262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).