[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C23H18BrNO4 — CID 2391827

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(Br)c1
InChIInChI=1S/C23H18BrNO4/c1-14-10-11-18(17(24)12-14)25-21(26)13-28-23(27)22-15-6-2-4-8-19(15)29-20-9-5-3-7-16(20)22/h2-12,22H,13H2,1H3,(H,25,26)
InChIKeyAKBCEMIOBBINEW-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.18
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2391827) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2391827
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(Br)c1
InChIInChI=1S/C23H18BrNO4/c1-14-10-11-18(17(24)12-14)25-21(26)13-28-23(27)22-15-6-2-4-8-19(15)29-20-9-5-3-7-16(20)22/h2-12,22H,13H2,1H3,(H,25,26)
InChIKeyAKBCEMIOBBINEW-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3929613
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074
[2-(2-benzoylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3575554
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 32690162
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 7716805
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2391827) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is Cc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is AKBCEMIOBBINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-14-10-11-18(17(24)12-14)25-21(26)13-28-23(27)22-15-6-2-4-8-19(15)29-20-9-5-3-7-16(20)22/h2-12,22H,13H2,1H3,(H,25,26).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 452.30 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2391827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).