[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C27H21FN2O6 — CID 16505534

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)cc3)cccc2c1=O
InChIInChI=1S/C27H21FN2O6/c1-16-24(33)20-8-5-9-21(26(20)36-25(16)17-6-3-2-4-7-17)27(34)35-15-23(32)29-14-22(31)30-19-12-10-18(28)11-13-19/h2-13H,14-15H2,1H3,(H,29,32)(H,30,31)
InChIKeyWNUTURPYUQMCJM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.82
Rot. Bonds7

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505534) has the molecular formula C27H21FN2O6 and a molecular weight of 488.47 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505534
Molecular FormulaC27H21FN2O6
Molecular Weight488.47 g/mol
Exact Mass488.14
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)cc3)cccc2c1=O
InChIInChI=1S/C27H21FN2O6/c1-16-24(33)20-8-5-9-21(26(20)36-25(16)17-6-3-2-4-7-17)27(34)35-15-23(32)29-14-22(31)30-19-12-10-18(28)11-13-19/h2-13H,14-15H2,1H3,(H,29,32)(H,30,31)
InChIKeyWNUTURPYUQMCJM-UHFFFAOYSA-N
XLogP3.82
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505437
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 55465086
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 55878876
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
[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
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078717
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505428
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584979
N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
[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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582799

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505534) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)cc3)cccc2c1=O.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is WNUTURPYUQMCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O6/c1-16-24(33)20-8-5-9-21(26(20)36-25(16)17-6-3-2-4-7-17)27(34)35-15-23(32)29-14-22(31)30-19-12-10-18(28)11-13-19/h2-13H,14-15H2,1H3,(H,29,32)(H,30,31).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).