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

C27H22FNO5 — CID 55465086

IUPAC[2-[(3-fluoro-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)cc1F
InChIInChI=1S/C27H22FNO5/c1-16-11-12-18(13-22(16)28)14-29-23(30)15-33-27(32)21-10-6-9-20-24(31)17(2)25(34-26(20)21)19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyUOPHFCLTOWHIEA-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.69
Rot. Bonds6

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

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 55465086) has the molecular formula C27H22FNO5 and a molecular weight of 459.47 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID55465086
Molecular FormulaC27H22FNO5
Molecular Weight459.47 g/mol
Exact Mass459.15
IUPAC Name[2-[(3-fluoro-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)cc1F
InChIInChI=1S/C27H22FNO5/c1-16-11-12-18(13-22(16)28)14-29-23(30)15-33-27(32)21-10-6-9-20-24(31)17(2)25(34-26(20)21)19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyUOPHFCLTOWHIEA-UHFFFAOYSA-N
XLogP4.69
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505437
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505534
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505517
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-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41091613
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505428
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505424
[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
N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 55465086) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [2-[(3-fluoro-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)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is UOPHFCLTOWHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO5/c1-16-11-12-18(13-22(16)28)14-29-23(30)15-33-27(32)21-10-6-9-20-24(31)17(2)25(34-26(20)21)19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3,(H,29,30).
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 55465086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).