[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate

C25H18ClNO6 — CID 2417094

IUPAC[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H18ClNO6/c1-31-21-12-11-16(13-18(21)26)27-24(29)23(15-7-3-2-4-8-15)33-25(30)22-14-19(28)17-9-5-6-10-20(17)32-22/h2-14,23H,1H3,(H,27,29)/t23-/m1/s1
InChIKeyCPZBQNYNCUHMIP-HSZRJFAPSA-N
MW463.87 g/mol
LogP4.99
Rot. Bonds6

About [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate (PubChem CID 2417094) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
PubChem CID2417094
Molecular FormulaC25H18ClNO6
Molecular Weight463.87 g/mol
Exact Mass463.08
IUPAC Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H18ClNO6/c1-31-21-12-11-16(13-18(21)26)27-24(29)23(15-7-3-2-4-8-15)33-25(30)22-14-19(28)17-9-5-6-10-20(17)32-22/h2-14,23H,1H3,(H,27,29)/t23-/m1/s1
InChIKeyCPZBQNYNCUHMIP-HSZRJFAPSA-N
XLogP4.99
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 25402494
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774236
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate (CID 2417094) is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate is COc1ccc(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The InChIKey is CPZBQNYNCUHMIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-31-21-12-11-16(13-18(21)26)27-24(29)23(15-7-3-2-4-8-15)33-25(30)22-14-19(28)17-9-5-6-10-20(17)32-22/h2-14,23H,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate has a molecular weight of 463.87 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2417094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).