[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C28H25NO5 — CID 16505519

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3C(C)C)cccc2c1=O
InChIInChI=1S/C28H25NO5/c1-17(2)20-12-7-8-15-23(20)29-24(30)16-33-28(32)22-14-9-13-21-25(31)18(3)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3,(H,29,30)
InChIKeyFJFCDUHVPKHMTM-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.69
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505519) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505519
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3C(C)C)cccc2c1=O
InChIInChI=1S/C28H25NO5/c1-17(2)20-12-7-8-15-23(20)29-24(30)16-33-28(32)22-14-9-13-21-25(31)18(3)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3,(H,29,30)
InChIKeyFJFCDUHVPKHMTM-UHFFFAOYSA-N
XLogP5.69
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505519) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3C(C)C)cccc2c1=O.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is FJFCDUHVPKHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-17(2)20-12-7-8-15-23(20)29-24(30)16-33-28(32)22-14-9-13-21-25(31)18(3)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3,(H,29,30).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).