[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C18H12BrNO5 — CID 3978128

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO5/c19-12-5-7-13(8-6-12)20-16(21)10-24-17(22)14-9-11-3-1-2-4-15(11)25-18(14)23/h1-9H,10H2,(H,20,21)
InChIKeyDKGORGGERCVJRD-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.35
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 3978128) has the molecular formula C18H12BrNO5 and a molecular weight of 402.20 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID3978128
Molecular FormulaC18H12BrNO5
Molecular Weight402.20 g/mol
Exact Mass400.99
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO5/c19-12-5-7-13(8-6-12)20-16(21)10-24-17(22)14-9-11-3-1-2-4-15(11)25-18(14)23/h1-9H,10H2,(H,20,21)
InChIKeyDKGORGGERCVJRD-UHFFFAOYSA-N
XLogP3.35
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7752429
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2366109
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 7785472
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 3978128) is [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is DKGORGGERCVJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO5/c19-12-5-7-13(8-6-12)20-16(21)10-24-17(22)14-9-11-3-1-2-4-15(11)25-18(14)23/h1-9H,10H2,(H,20,21).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 402.20 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3978128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).