[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate

C26H21NO5 — CID 25402494

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1
InChIInChI=1S/C26H21NO5/c1-16-12-13-17(2)20(14-16)27-25(29)24(18-8-4-3-5-9-18)32-26(30)23-15-21(28)19-10-6-7-11-22(19)31-23/h3-15,24H,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyQHFCOQCDHYWXLB-XMMPIXPASA-N
MW427.46 g/mol
LogP4.95
Rot. Bonds5

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate (PubChem CID 25402494) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
PubChem CID25402494
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1
InChIInChI=1S/C26H21NO5/c1-16-12-13-17(2)20(14-16)27-25(29)24(18-8-4-3-5-9-18)32-26(30)23-15-21(28)19-10-6-7-11-22(19)31-23/h3-15,24H,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyQHFCOQCDHYWXLB-XMMPIXPASA-N
XLogP4.95
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 2417094
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730505
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8514825
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate (CID 25402494) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
The InChIKey is QHFCOQCDHYWXLB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-12-13-17(2)20(14-16)27-25(29)24(18-8-4-3-5-9-18)32-26(30)23-15-21(28)19-10-6-7-11-22(19)31-23/h3-15,24H,1-2H3,(H,27,29)/t24-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 25402494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).