[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

C19H16BrNO4 — CID 8741795

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)ccc1Br
InChIInChI=1S/C19H16BrNO4/c1-12-8-15(6-7-16(12)20)21-18(22)11-25-19(23)14-9-13-4-2-3-5-17(13)24-10-14/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyBIVJJZRLPWSJEE-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.72
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8741795) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8741795
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)ccc1Br
InChIInChI=1S/C19H16BrNO4/c1-12-8-15(6-7-16(12)20)21-18(22)11-25-19(23)14-9-13-4-2-3-5-17(13)24-10-14/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyBIVJJZRLPWSJEE-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8744397
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 18158022
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 35386075
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(methylcarbamoylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743856
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8741795) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is Cc1cc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is BIVJJZRLPWSJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-12-8-15(6-7-16(12)20)21-18(22)11-25-19(23)14-9-13-4-2-3-5-17(13)24-10-14/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 402.24 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8741795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).