[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C27H23NO5 — CID 16505437

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1
InChIInChI=1S/C27H23NO5/c1-17-11-13-19(14-12-17)15-28-23(29)16-32-27(31)22-10-6-9-21-24(30)18(2)25(33-26(21)22)20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyLIKQCUQZYQYKNV-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.55
Rot. Bonds6

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505437) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505437
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1
InChIInChI=1S/C27H23NO5/c1-17-11-13-19(14-12-17)15-28-23(29)16-32-27(31)22-10-6-9-21-24(30)18(2)25(33-26(21)22)20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyLIKQCUQZYQYKNV-UHFFFAOYSA-N
XLogP4.55
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 55465086
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505534
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505519
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505517
N,3-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 27829025
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505428
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 2476564
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41091613
N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 26192057

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505437) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is LIKQCUQZYQYKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-17-11-13-19(14-12-17)15-28-23(29)16-32-27(31)22-10-6-9-21-24(30)18(2)25(33-26(21)22)20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,28,29).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).